cyclopropyl-[(3S)-3-[[2-[4-(3H-inden-5-yl)phenyl]-5-methoxyimidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidin-1-yl]methanone

C31H30N4O2 — CID 160887441

About cyclopropyl-[(3S)-3-[[2-[4-(3H-inden-5-yl)phenyl]-5-methoxyimidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidin-1-yl]methanone

cyclopropyl-[(3S)-3-[[2-[4-(3H-inden-5-yl)phenyl]-5-methoxyimidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 160887441) has the molecular formula C31H30N4O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[[2-[4-(3H-inden-5-yl)phenyl]-5-methoxyimidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: cyclopropyl-[(3S)-3-[[2-[4-(3H-inden-5-yl)phenyl]-5-methoxyimidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidin-1-yl]methanone
• PubChem CID: 160887441
• Molecular Formula: C31H30N4O2
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.24
• IUPAC Name: cyclopropyl-[(3S)-3-[[2-[4-(3H-inden-5-yl)phenyl]-5-methoxyimidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidin-1-yl]methanone
• SMILES: COc1ccc2nc(-c3ccc(-c4ccc5c(c4)CC=C5)cc3)n(C[C@@H]3CCN(C(=O)C4CC4)C3)c2n1
• InChI: InChI=1S/C31H30N4O2/c1-37-28-14-13-27-30(33-28)35(19-20-15-16-34(18-20)31(36)24-10-11-24)29(32-27)23-8-5-22(6-9-23)26-12-7-21-3-2-4-25(21)17-26/h2-3,5-9,12-14,17,20,24H,4,10-11,15-16,18-19H2,1H3/t20-/m1/s1
• InChIKey: SNVCDSVUTMSDMV-HXUWFJFHSA-N
• XLogP: 5.60
• TPSA: 60.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[[2-[4-(3H-inden-5-yl)phenyl]-5-methoxyimidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidin-1-yl]methanone?

The IUPAC name of cyclopropyl-[(3S)-3-[[2-[4-(3H-inden-5-yl)phenyl]-5-methoxyimidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidin-1-yl]methanone (CID 160887441) is cyclopropyl-[(3S)-3-[[2-[4-(3H-inden-5-yl)phenyl]-5-methoxyimidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for cyclopropyl-[(3S)-3-[[2-[4-(3H-inden-5-yl)phenyl]-5-methoxyimidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidin-1-yl]methanone?

The canonical SMILES for cyclopropyl-[(3S)-3-[[2-[4-(3H-inden-5-yl)phenyl]-5-methoxyimidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidin-1-yl]methanone is COc1ccc2nc(-c3ccc(-c4ccc5c(c4)CC=C5)cc3)n(C[C@@H]3CCN(C(=O)C4CC4)C3)c2n1.

What is the InChIKey of cyclopropyl-[(3S)-3-[[2-[4-(3H-inden-5-yl)phenyl]-5-methoxyimidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidin-1-yl]methanone?

The InChIKey is SNVCDSVUTMSDMV-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H30N4O2/c1-37-28-14-13-27-30(33-28)35(19-20-15-16-34(18-20)31(36)24-10-11-24)29(32-27)23-8-5-22(6-9-23)26-12-7-21-3-2-4-25(21)17-26/h2-3,5-9,12-14,17,20,24H,4,10-11,15-16,18-19H2,1H3/t20-/m1/s1.

What are the key properties of cyclopropyl-[(3S)-3-[[2-[4-(3H-inden-5-yl)phenyl]-5-methoxyimidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidin-1-yl]methanone?

cyclopropyl-[(3S)-3-[[2-[4-(3H-inden-5-yl)phenyl]-5-methoxyimidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 490.61 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[(3S)-3-[[2-[4-(3H-inden-5-yl)phenyl]-5-methoxyimidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 160887441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).