3-[(7S)-6-methoxycarbonyl-3-(4-methoxycyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3-methylphenyl)propanoic acid

C30H37N3O5 — CID 147100528

About 3-[(7S)-6-methoxycarbonyl-3-(4-methoxycyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3-methylphenyl)propanoic acid

3-[(7S)-6-methoxycarbonyl-3-(4-methoxycyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3-methylphenyl)propanoic acid (PubChem CID 147100528) has the molecular formula C30H37N3O5 and a molecular weight of 519.64 g/mol. Its IUPAC name is 3-[(7S)-6-methoxycarbonyl-3-(4-methoxycyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3-methylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[(7S)-6-methoxycarbonyl-3-(4-methoxycyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3-methylphenyl)propanoic acid
• PubChem CID: 147100528
• Molecular Formula: C30H37N3O5
• Molecular Weight: 519.64 g/mol
• Exact Mass: 519.27
• IUPAC Name: 3-[(7S)-6-methoxycarbonyl-3-(4-methoxycyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3-methylphenyl)propanoic acid
• SMILES: COC(=O)N1c2ccc3c(nc(CC(C(=O)O)c4cccc(C)c4)n3C3CCC(OC)CC3)c2CC[C@@H]1C
• InChI: InChI=1S/C30H37N3O5/c1-18-6-5-7-20(16-18)24(29(34)35)17-27-31-28-23-13-8-19(2)32(30(36)38-4)25(23)14-15-26(28)33(27)21-9-11-22(37-3)12-10-21/h5-7,14-16,19,21-22,24H,8-13,17H2,1-4H3,(H,34,35)/t19-,21?,22?,24?/m0/s1
• InChIKey: BKOKJEIJXXXUGO-YGFMAPQQSA-N
• XLogP: 5.79
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.64
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-6-methoxycarbonyl-3-(4-methoxycyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3-methylphenyl)propanoic acid?

The IUPAC name of 3-[(7S)-6-methoxycarbonyl-3-(4-methoxycyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3-methylphenyl)propanoic acid (CID 147100528) is 3-[(7S)-6-methoxycarbonyl-3-(4-methoxycyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3-methylphenyl)propanoic acid.

What is the SMILES notation for 3-[(7S)-6-methoxycarbonyl-3-(4-methoxycyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3-methylphenyl)propanoic acid?

The canonical SMILES for 3-[(7S)-6-methoxycarbonyl-3-(4-methoxycyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3-methylphenyl)propanoic acid is COC(=O)N1c2ccc3c(nc(CC(C(=O)O)c4cccc(C)c4)n3C3CCC(OC)CC3)c2CC[C@@H]1C.

What is the InChIKey of 3-[(7S)-6-methoxycarbonyl-3-(4-methoxycyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3-methylphenyl)propanoic acid?

The InChIKey is BKOKJEIJXXXUGO-YGFMAPQQSA-N. The full InChI is InChI=1S/C30H37N3O5/c1-18-6-5-7-20(16-18)24(29(34)35)17-27-31-28-23-13-8-19(2)32(30(36)38-4)25(23)14-15-26(28)33(27)21-9-11-22(37-3)12-10-21/h5-7,14-16,19,21-22,24H,8-13,17H2,1-4H3,(H,34,35)/t19-,21?,22?,24?/m0/s1.

What are the key properties of 3-[(7S)-6-methoxycarbonyl-3-(4-methoxycyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3-methylphenyl)propanoic acid?

3-[(7S)-6-methoxycarbonyl-3-(4-methoxycyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3-methylphenyl)propanoic acid has a molecular weight of 519.64 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7S)-6-methoxycarbonyl-3-(4-methoxycyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 147100528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).