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

C27H31N3O4 — CID 138479446

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

2-[[(7S)-3-cyclohexyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]methyl]benzoic acid (PubChem CID 138479446) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-[[(7S)-3-cyclohexyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(7S)-3-cyclohexyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]methyl]benzoic acid
• PubChem CID: 138479446
• Molecular Formula: C27H31N3O4
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.23
• IUPAC Name: 2-[[(7S)-3-cyclohexyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]methyl]benzoic acid
• SMILES: COC(=O)N1c2ccc3c(nc(Cc4ccccc4C(=O)O)n3C3CCCCC3)c2CC[C@@H]1C
• InChI: InChI=1S/C27H31N3O4/c1-17-12-13-21-22(29(17)27(33)34-2)14-15-23-25(21)28-24(30(23)19-9-4-3-5-10-19)16-18-8-6-7-11-20(18)26(31)32/h6-8,11,14-15,17,19H,3-5,9-10,12-13,16H2,1-2H3,(H,31,32)/t17-/m0/s1
• InChIKey: KZAFPVXDGYWXBR-KRWDZBQOSA-N
• XLogP: 5.74
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.56
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[[(7S)-3-cyclohexyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]methyl]benzoic acid (CID 138479446) is 2-[[(7S)-3-cyclohexyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]methyl]benzoic acid.

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

The canonical SMILES for 2-[[(7S)-3-cyclohexyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]methyl]benzoic acid is COC(=O)N1c2ccc3c(nc(Cc4ccccc4C(=O)O)n3C3CCCCC3)c2CC[C@@H]1C.

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

The InChIKey is KZAFPVXDGYWXBR-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-17-12-13-21-22(29(17)27(33)34-2)14-15-23-25(21)28-24(30(23)19-9-4-3-5-10-19)16-18-8-6-7-11-20(18)26(31)32/h6-8,11,14-15,17,19H,3-5,9-10,12-13,16H2,1-2H3,(H,31,32)/t17-/m0/s1.

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

2-[[(7S)-3-cyclohexyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]methyl]benzoic acid has a molecular weight of 461.56 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(7S)-3-cyclohexyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 138479446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).