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

C44H51Cl2N7O5 — CID 146802538

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

4-[[2-[[2-chloro-3-[2-chloro-3-[2-[5-(4-hydroxycyclohexyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]-2-oxoethyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]bicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 146802538) has the molecular formula C44H51Cl2N7O5 and a molecular weight of 828.84 g/mol. Its IUPAC name is 4-[[2-[[2-chloro-3-[2-chloro-3-[2-[5-(4-hydroxycyclohexyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]-2-oxoethyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]bicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[2-[[2-chloro-3-[2-chloro-3-[2-[5-(4-hydroxycyclohexyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]-2-oxoethyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]bicyclo[2.2.1]heptane-1-carboxylic acid
• PubChem CID: 146802538
• Molecular Formula: C44H51Cl2N7O5
• Molecular Weight: 828.84 g/mol
• Exact Mass: 827.33
• IUPAC Name: 4-[[2-[[2-chloro-3-[2-chloro-3-[2-[5-(4-hydroxycyclohexyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]-2-oxoethyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]bicyclo[2.2.1]heptane-1-carboxylic acid
• SMILES: Cn1c(C(=O)Cc2cccc(-c3cccc(NC(=O)c4nc5c(n4C)CCN(CC46CCC(C(=O)O)(CC4)C6)C5)c3Cl)c2Cl)nc2c1CCN(C1CCC(O)CC1)C2
• InChI: InChI=1S/C44H51Cl2N7O5/c1-50-35-14-20-53(27-9-11-28(54)12-10-27)23-33(35)47-39(50)36(55)21-26-5-3-6-29(37(26)45)30-7-4-8-31(38(30)46)49-41(56)40-48-32-22-52(19-13-34(32)51(40)2)25-43-15-17-44(24-43,18-16-43)42(57)58/h3-8,27-28,54H,9-25H2,1-2H3,(H,49,56)(H,57,58)
• InChIKey: RYEUTONSLUFYPY-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 145.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.84
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[[2-chloro-3-[2-chloro-3-[2-[5-(4-hydroxycyclohexyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]-2-oxoethyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]bicyclo[2.2.1]heptane-1-carboxylic acid (CID 146802538) is 4-[[2-[[2-chloro-3-[2-chloro-3-[2-[5-(4-hydroxycyclohexyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]-2-oxoethyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]bicyclo[2.2.1]heptane-1-carboxylic acid.

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

The canonical SMILES for 4-[[2-[[2-chloro-3-[2-chloro-3-[2-[5-(4-hydroxycyclohexyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]-2-oxoethyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]bicyclo[2.2.1]heptane-1-carboxylic acid is Cn1c(C(=O)Cc2cccc(-c3cccc(NC(=O)c4nc5c(n4C)CCN(CC46CCC(C(=O)O)(CC4)C6)C5)c3Cl)c2Cl)nc2c1CCN(C1CCC(O)CC1)C2.

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

The InChIKey is RYEUTONSLUFYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51Cl2N7O5/c1-50-35-14-20-53(27-9-11-28(54)12-10-27)23-33(35)47-39(50)36(55)21-26-5-3-6-29(37(26)45)30-7-4-8-31(38(30)46)49-41(56)40-48-32-22-52(19-13-34(32)51(40)2)25-43-15-17-44(24-43,18-16-43)42(57)58/h3-8,27-28,54H,9-25H2,1-2H3,(H,49,56)(H,57,58).

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

4-[[2-[[2-chloro-3-[2-chloro-3-[2-[5-(4-hydroxycyclohexyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]-2-oxoethyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]bicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 828.84 g/mol, XLogP of 6.86, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[2-chloro-3-[2-chloro-3-[2-[5-(4-hydroxycyclohexyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]-2-oxoethyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]bicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 146802538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).