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

C29H26N4O4 — CID 138479187

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

3-[(7S)-3-(3-cyanophenyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid (PubChem CID 138479187) has the molecular formula C29H26N4O4 and a molecular weight of 494.55 g/mol. Its IUPAC name is 3-[(7S)-3-(3-cyanophenyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid.

Molecular Properties

• Compound Name: 3-[(7S)-3-(3-cyanophenyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid
• PubChem CID: 138479187
• Molecular Formula: C29H26N4O4
• Molecular Weight: 494.55 g/mol
• Exact Mass: 494.20
• IUPAC Name: 3-[(7S)-3-(3-cyanophenyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid
• SMILES: COC(=O)N1c2ccc3c(nc(CC(C(=O)O)c4ccccc4)n3-c3cccc(C#N)c3)c2CC[C@@H]1C
• InChI: InChI=1S/C29H26N4O4/c1-18-11-12-22-24(32(18)29(36)37-2)13-14-25-27(22)31-26(33(25)21-10-6-7-19(15-21)17-30)16-23(28(34)35)20-8-4-3-5-9-20/h3-10,13-15,18,23H,11-12,16H2,1-2H3,(H,34,35)/t18-,23?/m0/s1
• InChIKey: SDRVBZHBKMGREH-XNUZUHMRSA-N
• XLogP: 5.22
• TPSA: 108.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.55
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(7S)-3-(3-cyanophenyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid (CID 138479187) is 3-[(7S)-3-(3-cyanophenyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid.

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

The canonical SMILES for 3-[(7S)-3-(3-cyanophenyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid is COC(=O)N1c2ccc3c(nc(CC(C(=O)O)c4ccccc4)n3-c3cccc(C#N)c3)c2CC[C@@H]1C.

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

The InChIKey is SDRVBZHBKMGREH-XNUZUHMRSA-N. The full InChI is InChI=1S/C29H26N4O4/c1-18-11-12-22-24(32(18)29(36)37-2)13-14-25-27(22)31-26(33(25)21-10-6-7-19(15-21)17-30)16-23(28(34)35)20-8-4-3-5-9-20/h3-10,13-15,18,23H,11-12,16H2,1-2H3,(H,34,35)/t18-,23?/m0/s1.

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

3-[(7S)-3-(3-cyanophenyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid has a molecular weight of 494.55 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7S)-3-(3-cyanophenyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid is sourced from PubChem (CID 138479187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).