4-[(7S)-2-(1-acetamido-2-phenylethyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

C30H36N4O5 — CID 138479574

About 4-[(7S)-2-(1-acetamido-2-phenylethyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

4-[(7S)-2-(1-acetamido-2-phenylethyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 138479574) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is 4-[(7S)-2-(1-acetamido-2-phenylethyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(7S)-2-(1-acetamido-2-phenylethyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 138479574
• Molecular Formula: C30H36N4O5
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.27
• IUPAC Name: 4-[(7S)-2-(1-acetamido-2-phenylethyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• SMILES: COC(=O)N1c2ccc3c(nc(C(Cc4ccccc4)NC(C)=O)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C
• InChI: InChI=1S/C30H36N4O5/c1-18-9-14-23-25(33(18)30(38)39-3)15-16-26-27(23)32-28(34(26)22-12-10-21(11-13-22)29(36)37)24(31-19(2)35)17-20-7-5-4-6-8-20/h4-8,15-16,18,21-22,24H,9-14,17H2,1-3H3,(H,31,35)(H,36,37)/t18-,21?,22?,24?/m0/s1
• InChIKey: AORCBCMGWOSZPF-BXIHBUCRSA-N
• XLogP: 5.18
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[(7S)-2-(1-acetamido-2-phenylethyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 138479574) is 4-[(7S)-2-(1-acetamido-2-phenylethyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[(7S)-2-(1-acetamido-2-phenylethyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(C(Cc4ccccc4)NC(C)=O)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C.

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

The InChIKey is AORCBCMGWOSZPF-BXIHBUCRSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-18-9-14-23-25(33(18)30(38)39-3)15-16-26-27(23)32-28(34(26)22-12-10-21(11-13-22)29(36)37)24(31-19(2)35)17-20-7-5-4-6-8-20/h4-8,15-16,18,21-22,24H,9-14,17H2,1-3H3,(H,31,35)(H,36,37)/t18-,21?,22?,24?/m0/s1.

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

4-[(7S)-2-(1-acetamido-2-phenylethyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 532.64 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7S)-2-(1-acetamido-2-phenylethyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138479574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).