3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-ethoxy-3-oxopropanoyl)-2-propyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylic acid

C29H31N3O7 — CID 67757379

About 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-ethoxy-3-oxopropanoyl)-2-propyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylic acid

3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-ethoxy-3-oxopropanoyl)-2-propyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylic acid (PubChem CID 67757379) has the molecular formula C29H31N3O7 and a molecular weight of 533.58 g/mol. Its IUPAC name is 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-ethoxy-3-oxopropanoyl)-2-propyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-ethoxy-3-oxopropanoyl)-2-propyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylic acid
• PubChem CID: 67757379
• Molecular Formula: C29H31N3O7
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.22
• IUPAC Name: 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-ethoxy-3-oxopropanoyl)-2-propyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylic acid
• SMILES: CCCc1nc2c(n1Cc1ccc(-c3ccccc3C(=O)O)cc1)C(C(=O)O)N(C(=O)CC(=O)OCC)CC2
• InChI: InChI=1S/C29H31N3O7/c1-3-7-23-30-22-14-15-31(24(33)16-25(34)39-4-2)27(29(37)38)26(22)32(23)17-18-10-12-19(13-11-18)20-8-5-6-9-21(20)28(35)36/h5-6,8-13,27H,3-4,7,14-17H2,1-2H3,(H,35,36)(H,37,38)
• InChIKey: DBNKLHUVWFQXDV-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 139.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-ethoxy-3-oxopropanoyl)-2-propyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylic acid?

The IUPAC name of 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-ethoxy-3-oxopropanoyl)-2-propyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylic acid (CID 67757379) is 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-ethoxy-3-oxopropanoyl)-2-propyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylic acid.

What is the SMILES notation for 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-ethoxy-3-oxopropanoyl)-2-propyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylic acid?

The canonical SMILES for 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-ethoxy-3-oxopropanoyl)-2-propyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylic acid is CCCc1nc2c(n1Cc1ccc(-c3ccccc3C(=O)O)cc1)C(C(=O)O)N(C(=O)CC(=O)OCC)CC2.

What is the InChIKey of 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-ethoxy-3-oxopropanoyl)-2-propyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylic acid?

The InChIKey is DBNKLHUVWFQXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O7/c1-3-7-23-30-22-14-15-31(24(33)16-25(34)39-4-2)27(29(37)38)26(22)32(23)17-18-10-12-19(13-11-18)20-8-5-6-9-21(20)28(35)36/h5-6,8-13,27H,3-4,7,14-17H2,1-2H3,(H,35,36)(H,37,38).

What are the key properties of 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-ethoxy-3-oxopropanoyl)-2-propyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylic acid?

3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-ethoxy-3-oxopropanoyl)-2-propyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylic acid has a molecular weight of 533.58 g/mol, XLogP of 3.71, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-ethoxy-3-oxopropanoyl)-2-propyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylic acid is sourced from PubChem (CID 67757379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).