4-[2-[2-[[2-chloro-3-[2-chloro-3-[2-(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid

C39H43Cl2N7O4 — CID 160746083

About 4-[2-[2-[[2-chloro-3-[2-chloro-3-[2-(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid

4-[2-[2-[[2-chloro-3-[2-chloro-3-[2-(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 160746083) has the molecular formula C39H43Cl2N7O4 and a molecular weight of 744.72 g/mol. Its IUPAC name is 4-[2-[2-[[2-chloro-3-[2-chloro-3-[2-(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[[2-chloro-3-[2-chloro-3-[2-(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid
• PubChem CID: 160746083
• Molecular Formula: C39H43Cl2N7O4
• Molecular Weight: 744.72 g/mol
• Exact Mass: 743.28
• IUPAC Name: 4-[2-[2-[[2-chloro-3-[2-chloro-3-[2-(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid
• SMILES: Cn1c(C(=O)Cc2cccc(-c3cccc(NC(=O)c4nc5c(n4C)CCN(CCC46CCC(C(=O)O)(CC4)C6)C5)c3Cl)c2Cl)nc2c1CCNC2
• InChI: InChI=1S/C39H43Cl2N7O4/c1-46-29-9-16-42-20-27(29)43-34(46)31(49)19-23-5-3-6-24(32(23)40)25-7-4-8-26(33(25)41)45-36(50)35-44-28-21-48(17-10-30(28)47(35)2)18-15-38-11-13-39(22-38,14-12-38)37(51)52/h3-8,42H,9-22H2,1-2H3,(H,45,50)(H,51,52)
• InChIKey: RWEZHQREUDWANZ-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 134.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.72
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[2-chloro-3-[2-chloro-3-[2-(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid?

The IUPAC name of 4-[2-[2-[[2-chloro-3-[2-chloro-3-[2-(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid (CID 160746083) is 4-[2-[2-[[2-chloro-3-[2-chloro-3-[2-(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid.

What is the SMILES notation for 4-[2-[2-[[2-chloro-3-[2-chloro-3-[2-(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid?

The canonical SMILES for 4-[2-[2-[[2-chloro-3-[2-chloro-3-[2-(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid is Cn1c(C(=O)Cc2cccc(-c3cccc(NC(=O)c4nc5c(n4C)CCN(CCC46CCC(C(=O)O)(CC4)C6)C5)c3Cl)c2Cl)nc2c1CCNC2.

What is the InChIKey of 4-[2-[2-[[2-chloro-3-[2-chloro-3-[2-(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid?

The InChIKey is RWEZHQREUDWANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43Cl2N7O4/c1-46-29-9-16-42-20-27(29)43-34(46)31(49)19-23-5-3-6-24(32(23)40)25-7-4-8-26(33(25)41)45-36(50)35-44-28-21-48(17-10-30(28)47(35)2)18-15-38-11-13-39(22-38,14-12-38)37(51)52/h3-8,42H,9-22H2,1-2H3,(H,45,50)(H,51,52).

What are the key properties of 4-[2-[2-[[2-chloro-3-[2-chloro-3-[2-(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid?

4-[2-[2-[[2-chloro-3-[2-chloro-3-[2-(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 744.72 g/mol, XLogP of 6.23, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[[2-chloro-3-[2-chloro-3-[2-(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 160746083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).