(7S)-3-(4-carboxycyclohexyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid

C27H31N3O5 — CID 142545674

About (7S)-3-(4-carboxycyclohexyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid

(7S)-3-(4-carboxycyclohexyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid (PubChem CID 142545674) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is (7S)-3-(4-carboxycyclohexyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-3-(4-carboxycyclohexyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
• PubChem CID: 142545674
• Molecular Formula: C27H31N3O5
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.23
• IUPAC Name: (7S)-3-(4-carboxycyclohexyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
• SMILES: COc1ccc(Cc2nc3c4c(ccc3n2C2CCC(C(=O)O)CC2)N(C(=O)O)[C@@H](C)CC4)cc1
• InChI: InChI=1S/C27H31N3O5/c1-16-3-12-21-22(29(16)27(33)34)13-14-23-25(21)28-24(15-17-4-10-20(35-2)11-5-17)30(23)19-8-6-18(7-9-19)26(31)32/h4-5,10-11,13-14,16,18-19H,3,6-9,12,15H2,1-2H3,(H,31,32)(H,33,34)/t16-,18?,19?/m0/s1
• InChIKey: VIPCCWONZKUOFD-IVMQYODDSA-N
• XLogP: 5.27
• TPSA: 104.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (7S)-3-(4-carboxycyclohexyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?

The IUPAC name of (7S)-3-(4-carboxycyclohexyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid (CID 142545674) is (7S)-3-(4-carboxycyclohexyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid.

What is the SMILES notation for (7S)-3-(4-carboxycyclohexyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?

The canonical SMILES for (7S)-3-(4-carboxycyclohexyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid is COc1ccc(Cc2nc3c4c(ccc3n2C2CCC(C(=O)O)CC2)N(C(=O)O)[C@@H](C)CC4)cc1.

What is the InChIKey of (7S)-3-(4-carboxycyclohexyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?

The InChIKey is VIPCCWONZKUOFD-IVMQYODDSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-16-3-12-21-22(29(16)27(33)34)13-14-23-25(21)28-24(15-17-4-10-20(35-2)11-5-17)30(23)19-8-6-18(7-9-19)26(31)32/h4-5,10-11,13-14,16,18-19H,3,6-9,12,15H2,1-2H3,(H,31,32)(H,33,34)/t16-,18?,19?/m0/s1.

What are the key properties of (7S)-3-(4-carboxycyclohexyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?

(7S)-3-(4-carboxycyclohexyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid has a molecular weight of 477.56 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-(4-carboxycyclohexyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid is sourced from PubChem (CID 142545674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).