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

C27H35N5O4 — CID 138479578

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

3-[(7S)-6-methoxycarbonyl-7-methyl-2-[1-(1-methylpyrazol-4-yl)propan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 138479578) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is 3-[(7S)-6-methoxycarbonyl-7-methyl-2-[1-(1-methylpyrazol-4-yl)propan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(7S)-6-methoxycarbonyl-7-methyl-2-[1-(1-methylpyrazol-4-yl)propan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 138479578
• Molecular Formula: C27H35N5O4
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.27
• IUPAC Name: 3-[(7S)-6-methoxycarbonyl-7-methyl-2-[1-(1-methylpyrazol-4-yl)propan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• SMILES: COC(=O)N1c2ccc3c(nc(C(C)Cc4cnn(C)c4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C27H35N5O4/c1-16(12-18-14-28-30(3)15-18)25-29-24-21-9-8-17(2)31(27(35)36-4)22(21)10-11-23(24)32(25)20-7-5-6-19(13-20)26(33)34/h10-11,14-17,19-20H,5-9,12-13H2,1-4H3,(H,33,34)/t16?,17-,19?,20?/m0/s1
• InChIKey: WXWWYJIKTYDWGX-CTTXXBOASA-N
• XLogP: 4.84
• TPSA: 102.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(7S)-6-methoxycarbonyl-7-methyl-2-[1-(1-methylpyrazol-4-yl)propan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 138479578) is 3-[(7S)-6-methoxycarbonyl-7-methyl-2-[1-(1-methylpyrazol-4-yl)propan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 3-[(7S)-6-methoxycarbonyl-7-methyl-2-[1-(1-methylpyrazol-4-yl)propan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(C(C)Cc4cnn(C)c4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C.

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

The InChIKey is WXWWYJIKTYDWGX-CTTXXBOASA-N. The full InChI is InChI=1S/C27H35N5O4/c1-16(12-18-14-28-30(3)15-18)25-29-24-21-9-8-17(2)31(27(35)36-4)22(21)10-11-23(24)32(25)20-7-5-6-19(13-20)26(33)34/h10-11,14-17,19-20H,5-9,12-13H2,1-4H3,(H,33,34)/t16?,17-,19?,20?/m0/s1.

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

3-[(7S)-6-methoxycarbonyl-7-methyl-2-[1-(1-methylpyrazol-4-yl)propan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 493.61 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7S)-6-methoxycarbonyl-7-methyl-2-[1-(1-methylpyrazol-4-yl)propan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138479578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).