3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-7-oxo-N,N-di(propan-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxamide

C28H34ClN5O2 — CID 168863968

About 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-7-oxo-N,N-di(propan-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxamide

3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-7-oxo-N,N-di(propan-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxamide (PubChem CID 168863968) has the molecular formula C28H34ClN5O2 and a molecular weight of 508.07 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-7-oxo-N,N-di(propan-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-7-oxo-N,N-di(propan-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxamide
• PubChem CID: 168863968
• Molecular Formula: C28H34ClN5O2
• Molecular Weight: 508.07 g/mol
• Exact Mass: 507.24
• IUPAC Name: 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-7-oxo-N,N-di(propan-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxamide
• SMILES: CC(C)N(C(=O)N1C2CC(=O)CC1CN(Cc1c(-c3ccc(Cl)cc3)nc3ccccn13)C2)C(C)C
• InChI: InChI=1S/C28H34ClN5O2/c1-18(2)33(19(3)4)28(36)34-22-13-24(35)14-23(34)16-31(15-22)17-25-27(20-8-10-21(29)11-9-20)30-26-7-5-6-12-32(25)26/h5-12,18-19,22-23H,13-17H2,1-4H3
• InChIKey: UDYKQBXEZHZQOI-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 61.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.07
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-7-oxo-N,N-di(propan-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxamide?

The IUPAC name of 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-7-oxo-N,N-di(propan-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxamide (CID 168863968) is 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-7-oxo-N,N-di(propan-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxamide.

What is the SMILES notation for 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-7-oxo-N,N-di(propan-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxamide?

The canonical SMILES for 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-7-oxo-N,N-di(propan-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxamide is CC(C)N(C(=O)N1C2CC(=O)CC1CN(Cc1c(-c3ccc(Cl)cc3)nc3ccccn13)C2)C(C)C.

What is the InChIKey of 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-7-oxo-N,N-di(propan-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxamide?

The InChIKey is UDYKQBXEZHZQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN5O2/c1-18(2)33(19(3)4)28(36)34-22-13-24(35)14-23(34)16-31(15-22)17-25-27(20-8-10-21(29)11-9-20)30-26-7-5-6-12-32(25)26/h5-12,18-19,22-23H,13-17H2,1-4H3.

What are the key properties of 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-7-oxo-N,N-di(propan-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxamide?

3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-7-oxo-N,N-di(propan-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxamide has a molecular weight of 508.07 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-7-oxo-N,N-di(propan-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxamide is sourced from PubChem (CID 168863968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).