(4-Cyclobutyl-piperazin-1-yl)-(6-pyridin-2-yl-6-aza-spiro[2.5]oct-1-yl)-methanone
An aromatic amide, C21H30N4O, 354.498 g/mol. Appears in 2 documented reactions.
Identifiers
- Molecular formula
- C₂₁H₃₀N₄O
- Molecular weight
- 354.498 g/mol
- Exact mass
- 354.241962 g/mol
- IUPAC name
- (4-cyclobutylpiperazin-1-yl)-(6-pyridin-2-yl-6-azaspiro[2.5]octan-2-yl)methanone
- O=C(C1CC12CCN(c1ccccn1)CC2)N1CCN(C2CCC2)CC1
- InChI=1S/C21H30N4O/c26-20(25-14-12-23(13-15-25)17-4-3-5-17)18-16-21(18)7-10-24(11-8-21)19-6-1-2-9-22-19/h1-2,6,9,17-18H,3-5,7-8,10-16H2
- DWBIIYXAURXSSE-UHFFFAOYSA-N
Calculated properties
- Molecular weight
- 354.5 g/mol
- Exact mass
- 354.24196159 Da
- XLogP3
- 2.2
- Polar surface area
- 39.7 Ų
- Complexity
- 518
- H-bond donors
- 0
- H-bond acceptors
- 4
- logP
- 2.3848
- Topological polar surface area
- 39.68 Ų
- H-bond donors
- 0
- H-bond acceptors
- 4
- Rotatable bonds
- 3
- Molar refractivity
- 102.016 cm³/mol
- Fraction sp³ carbons
- 0.7143
- QED drug-likeness
- 0.8356
What it is made of
Structure
- Heavy atoms, hydrogen excluded
- 26
- Total atoms, hydrogen included
- 56
- Rings
- 5
- Aromatic rings
- 1
- Stereocentres
- 1
- Formal charge
- 0
Functional groups
Amide
Tertiary aromatic amine
Tertiary amine
Aromatic ring
The molecule in three dimensions
The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.
Reactions it appears in
2 documented reactions involve (4-Cyclobutyl-piperazin-1-yl)-(6-pyridin-2-yl-6-aza-spiro[2.5]oct-1-yl)-methanone, each with a written procedure and a source, and all of them are buchwald–hartwig amination. A few are shown.
Buchwald–Hartwig amination
Buchwald–Hartwig amination · as a product
A recorded experiment with its conditions, its yield where one was published, and a link to the source.
Buchwald–Hartwig amination
Buchwald–Hartwig amination · as a product
A recorded experiment with its conditions, its yield where one was published, and a link to the source.
Other names for it
The systematic name on this record is (4-cyclobutylpiperazin-1-yl)-(6-pyridin-2-yl-6-azaspiro[2.5]octan-2-yl)methanone.
The sources also call it SCHEMBL2798237, DWBIIYXAURXSSE-UHFFFAOYSA-N, DB-214891.
Structurally related
Molecules sharing this formula, or whose fingerprint is at least 40% similar to this one. Similarity is Tanimoto on Morgan fingerprints over this library only — it is a measure of structural overlap, not of how alike they behave.
Seen alongside it in reaction records
Molecules that appear in the same recorded reactions as (4-Cyclobutyl-piperazin-1-yl)-(6-pyridin-2-yl-6-aza-spiro[2.5]oct-1-yl)-methanone. This says nothing about structure: most of them are the bases, solvents, ligands and catalysts the chemistry needed, and they are here because somebody put them in the same flask.
Where these values came from
reference compound database25119543
chemistry engine
What this page does not claim
Identifiers are copied from the source record, measured values are reported as published, and calculated values are marked as calculated. Nothing here is a hazard, purity or handling assessment — how the library is checked.
Where to next
Molar mass calculator
Work with C21H30N4O in a calculation, with every element's contribution shown.
Molarity calculator
Grams of (4-Cyclobutyl-piperazin-1-yl)-(6-pyridin-2-yl-6-aza-spiro[2.5]oct-1-yl)-methanone for a volume and a concentration, or the concentration a mass gives.
Open in ReactionLens
The full record in the workstation: every atom, every bond, and the reactions it appears in.