[3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-cyclohexylmethanone

C26H29ClN4O — CID 134203833

IUPAC[3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1C2CC1CN(Cc1c(-c3ccc(Cl)cc3)nc3ccccn13)C2
InChIInChI=1S/C26H29ClN4O/c27-20-11-9-18(10-12-20)25-23(30-13-5-4-8-24(30)28-25)17-29-15-21-14-22(16-29)31(21)26(32)19-6-2-1-3-7-19/h4-5,8-13,19,21-22H,1-3,6-7,14-17H2
InChIKeyDMWWVCXQDOBQLQ-UHFFFAOYSA-N
MW449.00 g/mol
LogP5.02
Rot. Bonds4

About [3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-cyclohexylmethanone

[3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-cyclohexylmethanone (PubChem CID 134203833) has the molecular formula C26H29ClN4O and a molecular weight of 449.00 g/mol. Its IUPAC name is [3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-cyclohexylmethanone
PubChem CID134203833
Molecular FormulaC26H29ClN4O
Molecular Weight449.00 g/mol
Exact Mass448.20
IUPAC Name[3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1C2CC1CN(Cc1c(-c3ccc(Cl)cc3)nc3ccccn13)C2
InChIInChI=1S/C26H29ClN4O/c27-20-11-9-18(10-12-20)25-23(30-13-5-4-8-24(30)28-25)17-29-15-21-14-22(16-29)31(21)26(32)19-6-2-1-3-7-19/h4-5,8-13,19,21-22H,1-3,6-7,14-17H2
InChIKeyDMWWVCXQDOBQLQ-UHFFFAOYSA-N
XLogP5.02
TPSA40.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.00
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-cyclohexylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-cyclohexylmethanone?
The IUPAC name of [3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-cyclohexylmethanone (CID 134203833) is [3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-cyclohexylmethanone.
What is the SMILES notation for [3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-cyclohexylmethanone?
The canonical SMILES for [3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-cyclohexylmethanone is O=C(C1CCCCC1)N1C2CC1CN(Cc1c(-c3ccc(Cl)cc3)nc3ccccn13)C2.
What is the InChIKey of [3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-cyclohexylmethanone?
The InChIKey is DMWWVCXQDOBQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O/c27-20-11-9-18(10-12-20)25-23(30-13-5-4-8-24(30)28-25)17-29-15-21-14-22(16-29)31(21)26(32)19-6-2-1-3-7-19/h4-5,8-13,19,21-22H,1-3,6-7,14-17H2.
What are the key properties of [3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-cyclohexylmethanone?
[3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-cyclohexylmethanone has a molecular weight of 449.00 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-cyclohexylmethanone is sourced from PubChem (CID 134203833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).