N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]-4-formyl-3-hydroxybenzamide

C38H35N7O3 — CID 171103411

About N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]-4-formyl-3-hydroxybenzamide

N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]-4-formyl-3-hydroxybenzamide (PubChem CID 171103411) has the molecular formula C38H35N7O3 and a molecular weight of 637.74 g/mol. Its IUPAC name is N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]-4-formyl-3-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]-4-formyl-3-hydroxybenzamide
• PubChem CID: 171103411
• Molecular Formula: C38H35N7O3
• Molecular Weight: 637.74 g/mol
• Exact Mass: 637.28
• IUPAC Name: N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]-4-formyl-3-hydroxybenzamide
• SMILES: Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(CN2CCCCC(NC(=O)c3ccc(C=O)c(O)c3)C2)cc1
• InChI: InChI=1S/C38H35N7O3/c39-35-31(10-6-19-40-35)36-43-33-18-17-32(26-7-2-1-3-8-26)42-37(33)45(36)30-15-11-25(12-16-30)22-44-20-5-4-9-29(23-44)41-38(48)27-13-14-28(24-46)34(47)21-27/h1-3,6-8,10-19,21,24,29,47H,4-5,9,20,22-23H2,(H2,39,40)(H,41,48)
• InChIKey: CACHGLOHYVFXPU-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 139.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.74
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]-4-formyl-3-hydroxybenzamide?

The IUPAC name of N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]-4-formyl-3-hydroxybenzamide (CID 171103411) is N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]-4-formyl-3-hydroxybenzamide.

What is the SMILES notation for N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]-4-formyl-3-hydroxybenzamide?

The canonical SMILES for N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]-4-formyl-3-hydroxybenzamide is Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(CN2CCCCC(NC(=O)c3ccc(C=O)c(O)c3)C2)cc1.

What is the InChIKey of N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]-4-formyl-3-hydroxybenzamide?

The InChIKey is CACHGLOHYVFXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N7O3/c39-35-31(10-6-19-40-35)36-43-33-18-17-32(26-7-2-1-3-8-26)42-37(33)45(36)30-15-11-25(12-16-30)22-44-20-5-4-9-29(23-44)41-38(48)27-13-14-28(24-46)34(47)21-27/h1-3,6-8,10-19,21,24,29,47H,4-5,9,20,22-23H2,(H2,39,40)(H,41,48).

What are the key properties of N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]-4-formyl-3-hydroxybenzamide?

N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]-4-formyl-3-hydroxybenzamide has a molecular weight of 637.74 g/mol, XLogP of 6.03, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]-4-formyl-3-hydroxybenzamide is sourced from PubChem (CID 171103411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).