[(1R,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-phenylmethanone

C29H29ClN4O3 — CID 135334899

About [(1R,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-phenylmethanone

[(1R,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-phenylmethanone (PubChem CID 135334899) has the molecular formula C29H29ClN4O3 and a molecular weight of 517.03 g/mol. Its IUPAC name is [(1R,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [(1R,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-phenylmethanone
• PubChem CID: 135334899
• Molecular Formula: C29H29ClN4O3
• Molecular Weight: 517.03 g/mol
• Exact Mass: 516.19
• IUPAC Name: [(1R,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-phenylmethanone
• SMILES: COc1cc(OC)c(-c2cn3ccc(NC4C[C@H]5CC[C@@H](C4)N5C(=O)c4ccccc4)cc3n2)cc1Cl
• InChI: InChI=1S/C29H29ClN4O3/c1-36-26-16-27(37-2)24(30)15-23(26)25-17-33-11-10-19(14-28(33)32-25)31-20-12-21-8-9-22(13-20)34(21)29(35)18-6-4-3-5-7-18/h3-7,10-11,14-17,20-22,31H,8-9,12-13H2,1-2H3/t20?,21-,22+
• InChIKey: LEBUEJCJKCPGQV-FRIKZZABSA-N
• XLogP: 5.92
• TPSA: 68.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.03
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-phenylmethanone?

The IUPAC name of [(1R,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-phenylmethanone (CID 135334899) is [(1R,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-phenylmethanone.

What is the SMILES notation for [(1R,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-phenylmethanone?

The canonical SMILES for [(1R,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-phenylmethanone is COc1cc(OC)c(-c2cn3ccc(NC4C[C@H]5CC[C@@H](C4)N5C(=O)c4ccccc4)cc3n2)cc1Cl.

What is the InChIKey of [(1R,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-phenylmethanone?

The InChIKey is LEBUEJCJKCPGQV-FRIKZZABSA-N. The full InChI is InChI=1S/C29H29ClN4O3/c1-36-26-16-27(37-2)24(30)15-23(26)25-17-33-11-10-19(14-28(33)32-25)31-20-12-21-8-9-22(13-20)34(21)29(35)18-6-4-3-5-7-18/h3-7,10-11,14-17,20-22,31H,8-9,12-13H2,1-2H3/t20?,21-,22+.

What are the key properties of [(1R,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-phenylmethanone?

[(1R,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-phenylmethanone has a molecular weight of 517.03 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-phenylmethanone is sourced from PubChem (CID 135334899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).