(6S)-5-[2,2-bis(4-nitrophenyl)acetyl]-1-[(4-methoxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid

C30H27N5O8 — CID 14403552

About (6S)-5-[2,2-bis(4-nitrophenyl)acetyl]-1-[(4-methoxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid

(6S)-5-[2,2-bis(4-nitrophenyl)acetyl]-1-[(4-methoxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 14403552) has the molecular formula C30H27N5O8 and a molecular weight of 585.57 g/mol. Its IUPAC name is (6S)-5-[2,2-bis(4-nitrophenyl)acetyl]-1-[(4-methoxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-5-[2,2-bis(4-nitrophenyl)acetyl]-1-[(4-methoxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
• PubChem CID: 14403552
• Molecular Formula: C30H27N5O8
• Molecular Weight: 585.57 g/mol
• Exact Mass: 585.19
• IUPAC Name: (6S)-5-[2,2-bis(4-nitrophenyl)acetyl]-1-[(4-methoxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
• SMILES: COc1ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)C3)cc1C
• InChI: InChI=1S/C30H27N5O8/c1-18-13-19(3-12-27(18)43-2)15-32-17-31-24-16-33(26(30(37)38)14-25(24)32)29(36)28(20-4-8-22(9-5-20)34(39)40)21-6-10-23(11-7-21)35(41)42/h3-13,17,26,28H,14-16H2,1-2H3,(H,37,38)/t26-/m0/s1
• InChIKey: AVMRCXMMAIVHAS-SANMLTNESA-N
• XLogP: 4.23
• TPSA: 170.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.57
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-5-[2,2-bis(4-nitrophenyl)acetyl]-1-[(4-methoxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?

The IUPAC name of (6S)-5-[2,2-bis(4-nitrophenyl)acetyl]-1-[(4-methoxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid (CID 14403552) is (6S)-5-[2,2-bis(4-nitrophenyl)acetyl]-1-[(4-methoxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid.

What is the SMILES notation for (6S)-5-[2,2-bis(4-nitrophenyl)acetyl]-1-[(4-methoxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?

The canonical SMILES for (6S)-5-[2,2-bis(4-nitrophenyl)acetyl]-1-[(4-methoxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid is COc1ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)C3)cc1C.

What is the InChIKey of (6S)-5-[2,2-bis(4-nitrophenyl)acetyl]-1-[(4-methoxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?

The InChIKey is AVMRCXMMAIVHAS-SANMLTNESA-N. The full InChI is InChI=1S/C30H27N5O8/c1-18-13-19(3-12-27(18)43-2)15-32-17-31-24-16-33(26(30(37)38)14-25(24)32)29(36)28(20-4-8-22(9-5-20)34(39)40)21-6-10-23(11-7-21)35(41)42/h3-13,17,26,28H,14-16H2,1-2H3,(H,37,38)/t26-/m0/s1.

What are the key properties of (6S)-5-[2,2-bis(4-nitrophenyl)acetyl]-1-[(4-methoxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?

(6S)-5-[2,2-bis(4-nitrophenyl)acetyl]-1-[(4-methoxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 585.57 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-5-[2,2-bis(4-nitrophenyl)acetyl]-1-[(4-methoxy-3-methylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 14403552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).