1-[[8-[3-[3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]-2-methylphenyl]-2-hydroxyanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylic acid

C35H36N8O4 — CID 137292915

About 1-[[8-[3-[3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]-2-methylphenyl]-2-hydroxyanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylic acid

1-[[8-[3-[3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]-2-methylphenyl]-2-hydroxyanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 137292915) has the molecular formula C35H36N8O4 and a molecular weight of 632.73 g/mol. Its IUPAC name is 1-[[8-[3-[3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]-2-methylphenyl]-2-hydroxyanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[8-[3-[3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]-2-methylphenyl]-2-hydroxyanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 137292915
• Molecular Formula: C35H36N8O4
• Molecular Weight: 632.73 g/mol
• Exact Mass: 632.29
• IUPAC Name: 1-[[8-[3-[3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]-2-methylphenyl]-2-hydroxyanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylic acid
• SMILES: Cc1c(NC(=O)c2nc3c(n2C)CCN(C)C3)cccc1-c1cccc(Nc2nccc3cc(CN4CC(C(=O)O)C4)cnc23)c1O
• InChI: InChI=1S/C35H36N8O4/c1-20-24(6-4-8-26(20)40-34(45)33-39-28-19-41(2)13-11-29(28)42(33)3)25-7-5-9-27(31(25)44)38-32-30-22(10-12-36-32)14-21(15-37-30)16-43-17-23(18-43)35(46)47/h4-10,12,14-15,23,44H,11,13,16-19H2,1-3H3,(H,36,38)(H,40,45)(H,46,47)
• InChIKey: WYSQZMCVAALGCH-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 148.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.73
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[8-[3-[3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]-2-methylphenyl]-2-hydroxyanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[[8-[3-[3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]-2-methylphenyl]-2-hydroxyanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylic acid (CID 137292915) is 1-[[8-[3-[3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]-2-methylphenyl]-2-hydroxyanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[[8-[3-[3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]-2-methylphenyl]-2-hydroxyanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[[8-[3-[3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]-2-methylphenyl]-2-hydroxyanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylic acid is Cc1c(NC(=O)c2nc3c(n2C)CCN(C)C3)cccc1-c1cccc(Nc2nccc3cc(CN4CC(C(=O)O)C4)cnc23)c1O.

What is the InChIKey of 1-[[8-[3-[3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]-2-methylphenyl]-2-hydroxyanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylic acid?

The InChIKey is WYSQZMCVAALGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N8O4/c1-20-24(6-4-8-26(20)40-34(45)33-39-28-19-41(2)13-11-29(28)42(33)3)25-7-5-9-27(31(25)44)38-32-30-22(10-12-36-32)14-21(15-37-30)16-43-17-23(18-43)35(46)47/h4-10,12,14-15,23,44H,11,13,16-19H2,1-3H3,(H,36,38)(H,40,45)(H,46,47).

What are the key properties of 1-[[8-[3-[3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]-2-methylphenyl]-2-hydroxyanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylic acid?

1-[[8-[3-[3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]-2-methylphenyl]-2-hydroxyanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 632.73 g/mol, XLogP of 4.54, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[8-[3-[3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]-2-methylphenyl]-2-hydroxyanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 137292915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).