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

C29H35FN4O4 — CID 147587306

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

4-[(7S)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 147587306) has the molecular formula C29H35FN4O4 and a molecular weight of 522.62 g/mol. Its IUPAC name is 4-[(7S)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-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-[[4-(dimethylamino)-3-fluorophenyl]methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 147587306
• Molecular Formula: C29H35FN4O4
• Molecular Weight: 522.62 g/mol
• Exact Mass: 522.26
• IUPAC Name: 4-[(7S)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• SMILES: COC(=O)N1c2ccc3c(nc(Cc4ccc(N(C)C)c(F)c4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C
• InChI: InChI=1S/C29H35FN4O4/c1-17-5-11-21-23(33(17)29(37)38-4)13-14-25-27(21)31-26(16-18-6-12-24(32(2)3)22(30)15-18)34(25)20-9-7-19(8-10-20)28(35)36/h6,12-15,17,19-20H,5,7-11,16H2,1-4H3,(H,35,36)/t17-,19?,20?/m0/s1
• InChIKey: FXPDJSAMQBEPDP-KKXNLOMOSA-N
• XLogP: 5.56
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(7S)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-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-[[4-(dimethylamino)-3-fluorophenyl]methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 147587306) is 4-[(7S)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-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-[[4-(dimethylamino)-3-fluorophenyl]methyl]-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-[[4-(dimethylamino)-3-fluorophenyl]methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(Cc4ccc(N(C)C)c(F)c4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C.

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

The InChIKey is FXPDJSAMQBEPDP-KKXNLOMOSA-N. The full InChI is InChI=1S/C29H35FN4O4/c1-17-5-11-21-23(33(17)29(37)38-4)13-14-25-27(21)31-26(16-18-6-12-24(32(2)3)22(30)15-18)34(25)20-9-7-19(8-10-20)28(35)36/h6,12-15,17,19-20H,5,7-11,16H2,1-4H3,(H,35,36)/t17-,19?,20?/m0/s1.

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

4-[(7S)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 522.62 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7S)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 147587306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).