6-[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-ethylbicyclo[3.3.1]nonane-3-carboxylic acid

C42H51ClN8O4 — CID 135172518

About 6-[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-ethylbicyclo[3.3.1]nonane-3-carboxylic acid

6-[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-ethylbicyclo[3.3.1]nonane-3-carboxylic acid (PubChem CID 135172518) has the molecular formula C42H51ClN8O4 and a molecular weight of 767.38 g/mol. Its IUPAC name is 6-[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-ethylbicyclo[3.3.1]nonane-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-ethylbicyclo[3.3.1]nonane-3-carboxylic acid
• PubChem CID: 135172518
• Molecular Formula: C42H51ClN8O4
• Molecular Weight: 767.38 g/mol
• Exact Mass: 766.37
• IUPAC Name: 6-[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-ethylbicyclo[3.3.1]nonane-3-carboxylic acid
• SMILES: CCC1(C(=O)O)CC2CCC(N3CCc4c(nc(C(=O)Nc5cccc(-c6cccc(NC(=O)c7nc8c(n7C)CCN(C)C8)c6Cl)c5C)n4C)C3)C(C2)C1
• InChI: InChI=1S/C42H51ClN8O4/c1-6-42(41(54)55)20-25-13-14-33(26(19-25)21-42)51-18-16-35-32(23-51)45-37(50(35)5)39(52)46-29-11-7-9-27(24(29)2)28-10-8-12-30(36(28)43)47-40(53)38-44-31-22-48(3)17-15-34(31)49(38)4/h7-12,25-26,33H,6,13-23H2,1-5H3,(H,46,52)(H,47,53)(H,54,55)
• InChIKey: CHJSYRKBULOIRO-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 137.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.38
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-ethylbicyclo[3.3.1]nonane-3-carboxylic acid?

The IUPAC name of 6-[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-ethylbicyclo[3.3.1]nonane-3-carboxylic acid (CID 135172518) is 6-[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-ethylbicyclo[3.3.1]nonane-3-carboxylic acid.

What is the SMILES notation for 6-[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-ethylbicyclo[3.3.1]nonane-3-carboxylic acid?

The canonical SMILES for 6-[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-ethylbicyclo[3.3.1]nonane-3-carboxylic acid is CCC1(C(=O)O)CC2CCC(N3CCc4c(nc(C(=O)Nc5cccc(-c6cccc(NC(=O)c7nc8c(n7C)CCN(C)C8)c6Cl)c5C)n4C)C3)C(C2)C1.

What is the InChIKey of 6-[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-ethylbicyclo[3.3.1]nonane-3-carboxylic acid?

The InChIKey is CHJSYRKBULOIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51ClN8O4/c1-6-42(41(54)55)20-25-13-14-33(26(19-25)21-42)51-18-16-35-32(23-51)45-37(50(35)5)39(52)46-29-11-7-9-27(24(29)2)28-10-8-12-30(36(28)43)47-40(53)38-44-31-22-48(3)17-15-34(31)49(38)4/h7-12,25-26,33H,6,13-23H2,1-5H3,(H,46,52)(H,47,53)(H,54,55).

What are the key properties of 6-[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-ethylbicyclo[3.3.1]nonane-3-carboxylic acid?

6-[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-ethylbicyclo[3.3.1]nonane-3-carboxylic acid has a molecular weight of 767.38 g/mol, XLogP of 6.69, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-ethylbicyclo[3.3.1]nonane-3-carboxylic acid is sourced from PubChem (CID 135172518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).