(2S)-3-[(7S)-3-[(1R,3R)-3-cyanocyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid

C29H32N4O4 — CID 170942831

About (2S)-3-[(7S)-3-[(1R,3R)-3-cyanocyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid

(2S)-3-[(7S)-3-[(1R,3R)-3-cyanocyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid (PubChem CID 170942831) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is (2S)-3-[(7S)-3-[(1R,3R)-3-cyanocyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[(7S)-3-[(1R,3R)-3-cyanocyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid
• PubChem CID: 170942831
• Molecular Formula: C29H32N4O4
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.24
• IUPAC Name: (2S)-3-[(7S)-3-[(1R,3R)-3-cyanocyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid
• SMILES: COC(=O)N1c2ccc3c(nc(C[C@H](C(=O)O)c4ccccc4)n3[C@@H]3CCC[C@@H](C#N)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C29H32N4O4/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/h3-5,8-9,13-14,18-19,21,23H,6-7,10-12,15-16H2,1-2H3,(H,34,35)/t18-,19+,21+,23-/m0/s1
• InChIKey: CEESSOFBPVKPRC-KPYOPSEVSA-N
• XLogP: 5.61
• TPSA: 108.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(7S)-3-[(1R,3R)-3-cyanocyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid?

The IUPAC name of (2S)-3-[(7S)-3-[(1R,3R)-3-cyanocyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid (CID 170942831) is (2S)-3-[(7S)-3-[(1R,3R)-3-cyanocyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid.

What is the SMILES notation for (2S)-3-[(7S)-3-[(1R,3R)-3-cyanocyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid?

The canonical SMILES for (2S)-3-[(7S)-3-[(1R,3R)-3-cyanocyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid is COC(=O)N1c2ccc3c(nc(C[C@H](C(=O)O)c4ccccc4)n3[C@@H]3CCC[C@@H](C#N)C3)c2CC[C@@H]1C.

What is the InChIKey of (2S)-3-[(7S)-3-[(1R,3R)-3-cyanocyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid?

The InChIKey is CEESSOFBPVKPRC-KPYOPSEVSA-N. The full InChI is InChI=1S/C29H32N4O4/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/h3-5,8-9,13-14,18-19,21,23H,6-7,10-12,15-16H2,1-2H3,(H,34,35)/t18-,19+,21+,23-/m0/s1.

What are the key properties of (2S)-3-[(7S)-3-[(1R,3R)-3-cyanocyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid?

(2S)-3-[(7S)-3-[(1R,3R)-3-cyanocyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid has a molecular weight of 500.60 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(7S)-3-[(1R,3R)-3-cyanocyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid is sourced from PubChem (CID 170942831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).