4-[2-[2-[[3-[3-[[5-(1-bicyclo[2.2.1]heptanylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid

C47H57ClN8O4 — CID 175849071

About 4-[2-[2-[[3-[3-[[5-(1-bicyclo[2.2.1]heptanylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-2-methylphenyl]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-[[5-(1-bicyclo[2.2.1]heptanylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-2-methylphenyl]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 175849071) has the molecular formula C47H57ClN8O4 and a molecular weight of 833.48 g/mol. Its IUPAC name is 4-[2-[2-[[3-[3-[[5-(1-bicyclo[2.2.1]heptanylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-2-methylphenyl]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-[[5-(1-bicyclo[2.2.1]heptanylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-2-methylphenyl]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: 175849071
• Molecular Formula: C47H57ClN8O4
• Molecular Weight: 833.48 g/mol
• Exact Mass: 832.42
• IUPAC Name: 4-[2-[2-[[3-[3-[[5-(1-bicyclo[2.2.1]heptanylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid
• SMILES: Cc1c(NC(=O)c2nc3c(n2C)CCN(CCC24CCC(C(=O)O)(CC2)C4)C3)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(CC24CCC(CC2)C4)C3)c1Cl
• InChI: InChI=1S/C47H57ClN8O4/c1-29-31(32-7-5-9-34(39(32)48)52-43(58)41-50-36-26-56(22-13-38(36)54(41)3)28-46-14-10-30(24-46)11-15-46)6-4-8-33(29)51-42(57)40-49-35-25-55(21-12-37(35)53(40)2)23-20-45-16-18-47(27-45,19-17-45)44(59)60/h4-9,30H,10-28H2,1-3H3,(H,51,57)(H,52,58)(H,59,60)
• InChIKey: WYTNGTLXFALKDF-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 137.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.48
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[3-[3-[[5-(1-bicyclo[2.2.1]heptanylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-2-methylphenyl]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-[[5-(1-bicyclo[2.2.1]heptanylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid (CID 175849071) is 4-[2-[2-[[3-[3-[[5-(1-bicyclo[2.2.1]heptanylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-2-methylphenyl]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-[[5-(1-bicyclo[2.2.1]heptanylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-2-methylphenyl]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-[[5-(1-bicyclo[2.2.1]heptanylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid is Cc1c(NC(=O)c2nc3c(n2C)CCN(CCC24CCC(C(=O)O)(CC2)C4)C3)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(CC24CCC(CC2)C4)C3)c1Cl.

What is the InChIKey of 4-[2-[2-[[3-[3-[[5-(1-bicyclo[2.2.1]heptanylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-2-methylphenyl]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 WYTNGTLXFALKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H57ClN8O4/c1-29-31(32-7-5-9-34(39(32)48)52-43(58)41-50-36-26-56(22-13-38(36)54(41)3)28-46-14-10-30(24-46)11-15-46)6-4-8-33(29)51-42(57)40-49-35-25-55(21-12-37(35)53(40)2)23-20-45-16-18-47(27-45,19-17-45)44(59)60/h4-9,30H,10-28H2,1-3H3,(H,51,57)(H,52,58)(H,59,60).

What are the key properties of 4-[2-[2-[[3-[3-[[5-(1-bicyclo[2.2.1]heptanylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-2-methylphenyl]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-[[5-(1-bicyclo[2.2.1]heptanylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-2-methylphenyl]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 833.48 g/mol, XLogP of 8.01, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[[3-[3-[[5-(1-bicyclo[2.2.1]heptanylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-2-methylphenyl]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 175849071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).