4-[2-[2-[[2-chloro-3-[3-[2-(5-cyclopentyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid

C44H54ClN7O4 — CID 160914284

About 4-[2-[2-[[2-chloro-3-[3-[2-(5-cyclopentyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid

4-[2-[2-[[2-chloro-3-[3-[2-(5-cyclopentyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid (PubChem CID 160914284) has the molecular formula C44H54ClN7O4 and a molecular weight of 780.41 g/mol. Its IUPAC name is 4-[2-[2-[[2-chloro-3-[3-[2-(5-cyclopentyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[[2-chloro-3-[3-[2-(5-cyclopentyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid
• PubChem CID: 160914284
• Molecular Formula: C44H54ClN7O4
• Molecular Weight: 780.41 g/mol
• Exact Mass: 779.39
• IUPAC Name: 4-[2-[2-[[2-chloro-3-[3-[2-(5-cyclopentyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid
• SMILES: Cc1c(CC(=O)c2nc3c(n2C)CCN(C2CCCC2)C3)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(CCC2CCC(C(=O)O)CC2)C3)c1Cl
• InChI: InChI=1S/C44H54ClN7O4/c1-27-30(24-39(53)41-46-36-26-52(31-9-4-5-10-31)23-20-38(36)49(41)2)8-6-11-32(27)33-12-7-13-34(40(33)45)48-43(54)42-47-35-25-51(22-19-37(35)50(42)3)21-18-28-14-16-29(17-15-28)44(55)56/h6-8,11-13,28-29,31H,4-5,9-10,14-26H2,1-3H3,(H,48,54)(H,55,56)
• InChIKey: SREVQCYEDUFGSS-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 125.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.41
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[2-chloro-3-[3-[2-(5-cyclopentyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[2-[2-[[2-chloro-3-[3-[2-(5-cyclopentyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid (CID 160914284) is 4-[2-[2-[[2-chloro-3-[3-[2-(5-cyclopentyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[2-[2-[[2-chloro-3-[3-[2-(5-cyclopentyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[2-[2-[[2-chloro-3-[3-[2-(5-cyclopentyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid is Cc1c(CC(=O)c2nc3c(n2C)CCN(C2CCCC2)C3)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(CCC2CCC(C(=O)O)CC2)C3)c1Cl.

What is the InChIKey of 4-[2-[2-[[2-chloro-3-[3-[2-(5-cyclopentyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid?

The InChIKey is SREVQCYEDUFGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54ClN7O4/c1-27-30(24-39(53)41-46-36-26-52(31-9-4-5-10-31)23-20-38(36)49(41)2)8-6-11-32(27)33-12-7-13-34(40(33)45)48-43(54)42-47-35-25-51(22-19-37(35)50(42)3)21-18-28-14-16-29(17-15-28)44(55)56/h6-8,11-13,28-29,31H,4-5,9-10,14-26H2,1-3H3,(H,48,54)(H,55,56).

What are the key properties of 4-[2-[2-[[2-chloro-3-[3-[2-(5-cyclopentyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid?

4-[2-[2-[[2-chloro-3-[3-[2-(5-cyclopentyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 780.41 g/mol, XLogP of 7.40, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[[2-chloro-3-[3-[2-(5-cyclopentyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 160914284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).