(3R)-3-[2-[(2-cyanophenyl)methyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;ethane;prop-1-ene

C34H48N4O2 — CID 142546273

About (3R)-3-[2-[(2-cyanophenyl)methyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;ethane;prop-1-ene

(3R)-3-[2-[(2-cyanophenyl)methyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;ethane;prop-1-ene (PubChem CID 142546273) has the molecular formula C34H48N4O2 and a molecular weight of 544.78 g/mol. Its IUPAC name is (3R)-3-[2-[(2-cyanophenyl)methyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;ethane;prop-1-ene.

Molecular Properties

• Compound Name: (3R)-3-[2-[(2-cyanophenyl)methyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;ethane;prop-1-ene
• PubChem CID: 142546273
• Molecular Formula: C34H48N4O2
• Molecular Weight: 544.78 g/mol
• Exact Mass: 544.38
• IUPAC Name: (3R)-3-[2-[(2-cyanophenyl)methyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;ethane;prop-1-ene
• SMILES: C=CC.CC.CC.CC1CCc2c(ccc3c2nc(Cc2ccccc2C#N)n3[C@@H]2CCCC(C(=O)O)C2)N1C
• InChI: InChI=1S/C27H30N4O2.C3H6.2C2H6/c1-17-10-11-22-23(30(17)2)12-13-24-26(22)29-25(15-18-6-3-4-7-20(18)16-28)31(24)21-9-5-8-19(14-21)27(32)33;1-3-2;2*1-2/h3-4,6-7,12-13,17,19,21H,5,8-11,14-15H2,1-2H3,(H,32,33);3H,1H2,2H3;2*1-2H3/t17?,19?,21-;;;/m1.../s1
• InChIKey: OAFHTZORILPSQS-NPCRCKIQSA-N
• XLogP: 8.33
• TPSA: 82.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.78
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[(2-cyanophenyl)methyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;ethane;prop-1-ene?

The IUPAC name of (3R)-3-[2-[(2-cyanophenyl)methyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;ethane;prop-1-ene (CID 142546273) is (3R)-3-[2-[(2-cyanophenyl)methyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;ethane;prop-1-ene.

What is the SMILES notation for (3R)-3-[2-[(2-cyanophenyl)methyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;ethane;prop-1-ene?

The canonical SMILES for (3R)-3-[2-[(2-cyanophenyl)methyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;ethane;prop-1-ene is C=CC.CC.CC.CC1CCc2c(ccc3c2nc(Cc2ccccc2C#N)n3[C@@H]2CCCC(C(=O)O)C2)N1C.

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

The InChIKey is OAFHTZORILPSQS-NPCRCKIQSA-N. The full InChI is InChI=1S/C27H30N4O2.C3H6.2C2H6/c1-17-10-11-22-23(30(17)2)12-13-24-26(22)29-25(15-18-6-3-4-7-20(18)16-28)31(24)21-9-5-8-19(14-21)27(32)33;1-3-2;2*1-2/h3-4,6-7,12-13,17,19,21H,5,8-11,14-15H2,1-2H3,(H,32,33);3H,1H2,2H3;2*1-2H3/t17?,19?,21-;;;/m1.../s1.

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

(3R)-3-[2-[(2-cyanophenyl)methyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;ethane;prop-1-ene has a molecular weight of 544.78 g/mol, XLogP of 8.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2-[(2-cyanophenyl)methyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;ethane;prop-1-ene is sourced from PubChem (CID 142546273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).