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

C29H35N3O4 — CID 138472464

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

4-[6-methoxycarbonyl-7-methyl-2-(1-phenylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 138472464) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is 4-[6-methoxycarbonyl-7-methyl-2-(1-phenylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[6-methoxycarbonyl-7-methyl-2-(1-phenylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 138472464
• Molecular Formula: C29H35N3O4
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.26
• IUPAC Name: 4-[6-methoxycarbonyl-7-methyl-2-(1-phenylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• SMILES: COC(=O)N1c2ccc3c(nc(C(C)Cc4ccccc4)n3C3CCC(C(=O)O)CC3)c2CCC1C
• InChI: InChI=1S/C29H35N3O4/c1-18(17-20-7-5-4-6-8-20)27-30-26-23-14-9-19(2)31(29(35)36-3)24(23)15-16-25(26)32(27)22-12-10-21(11-13-22)28(33)34/h4-8,15-16,18-19,21-22H,9-14,17H2,1-3H3,(H,33,34)
• InChIKey: QATASGCJNQOGKM-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[6-methoxycarbonyl-7-methyl-2-(1-phenylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 138472464) is 4-[6-methoxycarbonyl-7-methyl-2-(1-phenylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[6-methoxycarbonyl-7-methyl-2-(1-phenylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(C(C)Cc4ccccc4)n3C3CCC(C(=O)O)CC3)c2CCC1C.

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

The InChIKey is QATASGCJNQOGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-18(17-20-7-5-4-6-8-20)27-30-26-23-14-9-19(2)31(29(35)36-3)24(23)15-16-25(26)32(27)22-12-10-21(11-13-22)28(33)34/h4-8,15-16,18-19,21-22H,9-14,17H2,1-3H3,(H,33,34).

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

4-[6-methoxycarbonyl-7-methyl-2-(1-phenylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 489.62 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-methoxycarbonyl-7-methyl-2-(1-phenylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138472464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).