4-[3-[(2S)-1-(3-fluoro-4-methylphenyl)propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid

C29H34FN3O4 — CID 164806841

About 4-[3-[(2S)-1-(3-fluoro-4-methylphenyl)propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid

4-[3-[(2S)-1-(3-fluoro-4-methylphenyl)propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 164806841) has the molecular formula C29H34FN3O4 and a molecular weight of 507.61 g/mol. Its IUPAC name is 4-[3-[(2S)-1-(3-fluoro-4-methylphenyl)propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[(2S)-1-(3-fluoro-4-methylphenyl)propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 164806841
• Molecular Formula: C29H34FN3O4
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.25
• IUPAC Name: 4-[3-[(2S)-1-(3-fluoro-4-methylphenyl)propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid
• SMILES: COC(=O)N1CCc2ccc3c(nc(C4CCC(C(=O)O)CC4)n3[C@@H](C)Cc3ccc(C)c(F)c3)c2C1
• InChI: InChI=1S/C29H34FN3O4/c1-17-4-5-19(15-24(17)30)14-18(2)33-25-11-10-20-12-13-32(29(36)37-3)16-23(20)26(25)31-27(33)21-6-8-22(9-7-21)28(34)35/h4-5,10-11,15,18,21-22H,6-9,12-14,16H2,1-3H3,(H,34,35)/t18-,21?,22?/m0/s1
• InChIKey: QIKVZXNAVQRZHL-XTWGIRIWSA-N
• XLogP: 5.77
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S)-1-(3-fluoro-4-methylphenyl)propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[3-[(2S)-1-(3-fluoro-4-methylphenyl)propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid (CID 164806841) is 4-[3-[(2S)-1-(3-fluoro-4-methylphenyl)propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[3-[(2S)-1-(3-fluoro-4-methylphenyl)propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[3-[(2S)-1-(3-fluoro-4-methylphenyl)propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid is COC(=O)N1CCc2ccc3c(nc(C4CCC(C(=O)O)CC4)n3[C@@H](C)Cc3ccc(C)c(F)c3)c2C1.

What is the InChIKey of 4-[3-[(2S)-1-(3-fluoro-4-methylphenyl)propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid?

The InChIKey is QIKVZXNAVQRZHL-XTWGIRIWSA-N. The full InChI is InChI=1S/C29H34FN3O4/c1-17-4-5-19(15-24(17)30)14-18(2)33-25-11-10-20-12-13-32(29(36)37-3)16-23(20)26(25)31-27(33)21-6-8-22(9-7-21)28(34)35/h4-5,10-11,15,18,21-22H,6-9,12-14,16H2,1-3H3,(H,34,35)/t18-,21?,22?/m0/s1.

What are the key properties of 4-[3-[(2S)-1-(3-fluoro-4-methylphenyl)propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid?

4-[3-[(2S)-1-(3-fluoro-4-methylphenyl)propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 507.61 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(2S)-1-(3-fluoro-4-methylphenyl)propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 164806841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).