4-[2-[2-[[3-[3-[2-[5-[(3-carboxy-1-bicyclo[1.1.1]pentanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]-2-oxoethyl]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid

C46H51Cl2N7O6 — CID 147022741

About 4-[2-[2-[[3-[3-[2-[5-[(3-carboxy-1-bicyclo[1.1.1]pentanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]-2-oxoethyl]-2-chlorophenyl]-2-chlorophenyl]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-[[3-[3-[2-[5-[(3-carboxy-1-bicyclo[1.1.1]pentanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]-2-oxoethyl]-2-chlorophenyl]-2-chlorophenyl]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 147022741) has the molecular formula C46H51Cl2N7O6 and a molecular weight of 868.86 g/mol. Its IUPAC name is 4-[2-[2-[[3-[3-[2-[5-[(3-carboxy-1-bicyclo[1.1.1]pentanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]-2-oxoethyl]-2-chlorophenyl]-2-chlorophenyl]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-[[3-[3-[2-[5-[(3-carboxy-1-bicyclo[1.1.1]pentanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]-2-oxoethyl]-2-chlorophenyl]-2-chlorophenyl]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: 147022741
• Molecular Formula: C46H51Cl2N7O6
• Molecular Weight: 868.86 g/mol
• Exact Mass: 867.33
• IUPAC Name: 4-[2-[2-[[3-[3-[2-[5-[(3-carboxy-1-bicyclo[1.1.1]pentanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]-2-oxoethyl]-2-chlorophenyl]-2-chlorophenyl]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)nc2c1CCN(CC13CC(C(=O)O)(C1)C3)C2
• InChI: InChI=1S/C46H51Cl2N7O6/c1-52-33-10-17-55(26-44-23-46(24-44,25-44)42(60)61)21-32(33)49-38(52)35(56)19-27-5-3-6-28(36(27)47)29-7-4-8-30(37(29)48)51-40(57)39-50-31-20-54(16-9-34(31)53(39)2)18-15-43-11-13-45(22-43,14-12-43)41(58)59/h3-8H,9-26H2,1-2H3,(H,51,57)(H,58,59)(H,60,61)
• InChIKey: AWAMLGSCYLABAS-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 162.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.86
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[3-[3-[2-[5-[(3-carboxy-1-bicyclo[1.1.1]pentanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]-2-oxoethyl]-2-chlorophenyl]-2-chlorophenyl]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-[[3-[3-[2-[5-[(3-carboxy-1-bicyclo[1.1.1]pentanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]-2-oxoethyl]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid (CID 147022741) is 4-[2-[2-[[3-[3-[2-[5-[(3-carboxy-1-bicyclo[1.1.1]pentanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]-2-oxoethyl]-2-chlorophenyl]-2-chlorophenyl]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-[[3-[3-[2-[5-[(3-carboxy-1-bicyclo[1.1.1]pentanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]-2-oxoethyl]-2-chlorophenyl]-2-chlorophenyl]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-[[3-[3-[2-[5-[(3-carboxy-1-bicyclo[1.1.1]pentanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]-2-oxoethyl]-2-chlorophenyl]-2-chlorophenyl]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)nc2c1CCN(CC13CC(C(=O)O)(C1)C3)C2.

What is the InChIKey of 4-[2-[2-[[3-[3-[2-[5-[(3-carboxy-1-bicyclo[1.1.1]pentanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]-2-oxoethyl]-2-chlorophenyl]-2-chlorophenyl]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 AWAMLGSCYLABAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51Cl2N7O6/c1-52-33-10-17-55(26-44-23-46(24-44,25-44)42(60)61)21-32(33)49-38(52)35(56)19-27-5-3-6-28(36(27)47)29-7-4-8-30(37(29)48)51-40(57)39-50-31-20-54(16-9-34(31)53(39)2)18-15-43-11-13-45(22-43,14-12-43)41(58)59/h3-8H,9-26H2,1-2H3,(H,51,57)(H,58,59)(H,60,61).

What are the key properties of 4-[2-[2-[[3-[3-[2-[5-[(3-carboxy-1-bicyclo[1.1.1]pentanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]-2-oxoethyl]-2-chlorophenyl]-2-chlorophenyl]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-[[3-[3-[2-[5-[(3-carboxy-1-bicyclo[1.1.1]pentanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]-2-oxoethyl]-2-chlorophenyl]-2-chlorophenyl]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 868.86 g/mol, XLogP of 7.20, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[[3-[3-[2-[5-[(3-carboxy-1-bicyclo[1.1.1]pentanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]-2-oxoethyl]-2-chlorophenyl]-2-chlorophenyl]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 147022741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).