4-[2-[2-[[2-chloro-3-[3-[[5-(4-hydroxycyclohexyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]carbamoyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]ethyl]cyclohexane-1-carboxylic acid

C47H60ClN7O5 — CID 142388695

About 4-[2-[2-[[2-chloro-3-[3-[[5-(4-hydroxycyclohexyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]carbamoyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]ethyl]cyclohexane-1-carboxylic acid

4-[2-[2-[[2-chloro-3-[3-[[5-(4-hydroxycyclohexyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]carbamoyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]ethyl]cyclohexane-1-carboxylic acid (PubChem CID 142388695) has the molecular formula C47H60ClN7O5 and a molecular weight of 838.49 g/mol. Its IUPAC name is 4-[2-[2-[[2-chloro-3-[3-[[5-(4-hydroxycyclohexyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]carbamoyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[[2-chloro-3-[3-[[5-(4-hydroxycyclohexyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]carbamoyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]ethyl]cyclohexane-1-carboxylic acid
• PubChem CID: 142388695
• Molecular Formula: C47H60ClN7O5
• Molecular Weight: 838.49 g/mol
• Exact Mass: 837.43
• IUPAC Name: 4-[2-[2-[[2-chloro-3-[3-[[5-(4-hydroxycyclohexyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]carbamoyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]ethyl]cyclohexane-1-carboxylic acid
• SMILES: Cc1c(NC(=O)c2nc3c(n2C)CCN(C2CCC(O)CC2)C3)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCC(CCC2CCC(C(=O)O)CC2)CCC3)c1Cl
• InChI: InChI=1S/C47H60ClN7O5/c1-28-34(8-5-10-36(28)51-45(57)44-50-39-27-55(26-25-41(39)54(44)3)32-20-22-33(56)23-21-32)35-9-6-12-38(42(35)48)52-46(58)43-49-37-11-4-7-29(17-24-40(37)53(43)2)13-14-30-15-18-31(19-16-30)47(59)60/h5-6,8-10,12,29-33,56H,4,7,11,13-27H2,1-3H3,(H,51,57)(H,52,58)(H,59,60)
• InChIKey: KYQXWEMHHQPNFO-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 154.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.49
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[2-chloro-3-[3-[[5-(4-hydroxycyclohexyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]carbamoyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]ethyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[2-[2-[[2-chloro-3-[3-[[5-(4-hydroxycyclohexyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]carbamoyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]ethyl]cyclohexane-1-carboxylic acid (CID 142388695) is 4-[2-[2-[[2-chloro-3-[3-[[5-(4-hydroxycyclohexyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]carbamoyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]ethyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[2-[2-[[2-chloro-3-[3-[[5-(4-hydroxycyclohexyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]carbamoyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]ethyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[2-[2-[[2-chloro-3-[3-[[5-(4-hydroxycyclohexyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]carbamoyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]ethyl]cyclohexane-1-carboxylic acid is Cc1c(NC(=O)c2nc3c(n2C)CCN(C2CCC(O)CC2)C3)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCC(CCC2CCC(C(=O)O)CC2)CCC3)c1Cl.

What is the InChIKey of 4-[2-[2-[[2-chloro-3-[3-[[5-(4-hydroxycyclohexyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]carbamoyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]ethyl]cyclohexane-1-carboxylic acid?

The InChIKey is KYQXWEMHHQPNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60ClN7O5/c1-28-34(8-5-10-36(28)51-45(57)44-50-39-27-55(26-25-41(39)54(44)3)32-20-22-33(56)23-21-32)35-9-6-12-38(42(35)48)52-46(58)43-49-37-11-4-7-29(17-24-40(37)53(43)2)13-14-30-15-18-31(19-16-30)47(59)60/h5-6,8-10,12,29-33,56H,4,7,11,13-27H2,1-3H3,(H,51,57)(H,52,58)(H,59,60).

What are the key properties of 4-[2-[2-[[2-chloro-3-[3-[[5-(4-hydroxycyclohexyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]carbamoyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]ethyl]cyclohexane-1-carboxylic acid?

4-[2-[2-[[2-chloro-3-[3-[[5-(4-hydroxycyclohexyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]carbamoyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 838.49 g/mol, XLogP of 8.50, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[[2-chloro-3-[3-[[5-(4-hydroxycyclohexyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]carbamoyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 142388695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).