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

C28H30N4O4 — CID 174210725

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

4-[2-[(3-cyanophenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 174210725) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is 4-[2-[(3-cyanophenyl)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-[2-[(3-cyanophenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 174210725
• Molecular Formula: C28H30N4O4
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.23
• IUPAC Name: 4-[2-[(3-cyanophenyl)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(Cc4cccc(C#N)c4)n3C3CCC(C(=O)O)CC3)c2CCC1C
• InChI: InChI=1S/C28H30N4O4/c1-17-6-11-22-23(31(17)28(35)36-2)12-13-24-26(22)30-25(15-18-4-3-5-19(14-18)16-29)32(24)21-9-7-20(8-10-21)27(33)34/h3-5,12-14,17,20-21H,6-11,15H2,1-2H3,(H,33,34)
• InChIKey: OHXXTOZHUDYRII-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 108.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-cyanophenyl)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-[2-[(3-cyanophenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 174210725) is 4-[2-[(3-cyanophenyl)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-[2-[(3-cyanophenyl)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-[2-[(3-cyanophenyl)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(Cc4cccc(C#N)c4)n3C3CCC(C(=O)O)CC3)c2CCC1C.

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

The InChIKey is OHXXTOZHUDYRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-17-6-11-22-23(31(17)28(35)36-2)12-13-24-26(22)30-25(15-18-4-3-5-19(14-18)16-29)32(24)21-9-7-20(8-10-21)27(33)34/h3-5,12-14,17,20-21H,6-11,15H2,1-2H3,(H,33,34).

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

4-[2-[(3-cyanophenyl)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 486.57 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3-cyanophenyl)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 174210725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).