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

C27H31N3O4 — CID 155138044

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

3-[(7S)-6-acetyl-2-[hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 155138044) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 3-[(7S)-6-acetyl-2-[hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(7S)-6-acetyl-2-[hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 155138044
• Molecular Formula: C27H31N3O4
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.23
• IUPAC Name: 3-[(7S)-6-acetyl-2-[hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• SMILES: CC(=O)N1c2ccc3c(nc(C(O)c4ccccc4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C27H31N3O4/c1-16-11-12-21-22(29(16)17(2)31)13-14-23-24(21)28-26(25(32)18-7-4-3-5-8-18)30(23)20-10-6-9-19(15-20)27(33)34/h3-5,7-8,13-14,16,19-20,25,32H,6,9-12,15H2,1-2H3,(H,33,34)/t16-,19?,20?,25?/m0/s1
• InChIKey: JEUMFUZLUGHSEO-BTXKJARCSA-N
• XLogP: 4.62
• TPSA: 95.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.56
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[(7S)-6-acetyl-2-[hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 155138044) is 3-[(7S)-6-acetyl-2-[hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 3-[(7S)-6-acetyl-2-[hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is CC(=O)N1c2ccc3c(nc(C(O)c4ccccc4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C.

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

The InChIKey is JEUMFUZLUGHSEO-BTXKJARCSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-16-11-12-21-22(29(16)17(2)31)13-14-23-24(21)28-26(25(32)18-7-4-3-5-8-18)30(23)20-10-6-9-19(15-20)27(33)34/h3-5,7-8,13-14,16,19-20,25,32H,6,9-12,15H2,1-2H3,(H,33,34)/t16-,19?,20?,25?/m0/s1.

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

3-[(7S)-6-acetyl-2-[hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 461.56 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7S)-6-acetyl-2-[hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155138044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).