4-[2-[2-[[3-[3-[[5-[2-(4-carboxy-1-bicyclo[2.2.1]heptanyl)ethyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-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

C₅₀H₆₂N₈O₆ — CID 146234791

About 4-[2-[2-[[3-[3-[[5-[2-(4-carboxy-1-bicyclo[2.2.1]heptanyl)ethyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-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-[2-(4-carboxy-1-bicyclo[2.2.1]heptanyl)ethyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-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 146234791) has the molecular formula C₅₀H₆₂N₈O₆ and a molecular weight of 871.10 g/mol. Its IUPAC name is 4-[2-[2-[[3-[3-[[5-[2-(4-carboxy-1-bicyclo[2.2.1]heptanyl)ethyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-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-[2-(4-carboxy-1-bicyclo[2.2.1]heptanyl)ethyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-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: 146234791
• Molecular Formula: C₅₀H₆₂N₈O₆
• Molecular Weight: 871.10 g/mol
• Exact Mass: 870.48
• IUPAC Name: 4-[2-[2-[[3-[3-[[5-[2-(4-carboxy-1-bicyclo[2.2.1]heptanyl)ethyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-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(CCC24CCC(C(=O)O)(CC2)C4)C3)c1C
• InChI: InChI=1S/C50H62N8O6/c1-31-33(7-5-9-35(31)53-43(59)41-51-37-27-57(23-11-39(37)55(41)3)25-21-47-13-17-49(29-47,18-14-47)45(61)62)34-8-6-10-36(32(34)2)54-44(60)42-52-38-28-58(24-12-40(38)56(42)4)26-22-48-15-19-50(30-48,20-16-48)46(63)64/h5-10H,11-30H2,1-4H3,(H,53,59)(H,54,60)(H,61,62)(H,63,64)
• InChIKey: VXOWSXVOZVYJAK-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 174.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.10
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[3-[3-[[5-[2-(4-carboxy-1-bicyclo[2.2.1]heptanyl)ethyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-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-[2-(4-carboxy-1-bicyclo[2.2.1]heptanyl)ethyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-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 146234791) is 4-[2-[2-[[3-[3-[[5-[2-(4-carboxy-1-bicyclo[2.2.1]heptanyl)ethyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-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-[2-(4-carboxy-1-bicyclo[2.2.1]heptanyl)ethyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-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-[2-(4-carboxy-1-bicyclo[2.2.1]heptanyl)ethyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-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(CCC24CCC(C(=O)O)(CC2)C4)C3)c1C.

What is the InChIKey of 4-[2-[2-[[3-[3-[[5-[2-(4-carboxy-1-bicyclo[2.2.1]heptanyl)ethyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-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 VXOWSXVOZVYJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H62N8O6/c1-31-33(7-5-9-35(31)53-43(59)41-51-37-27-57(23-11-39(37)55(41)3)25-21-47-13-17-49(29-47,18-14-47)45(61)62)34-8-6-10-36(32(34)2)54-44(60)42-52-38-28-58(24-12-40(38)56(42)4)26-22-48-15-19-50(30-48,20-16-48)46(63)64/h5-10H,11-30H2,1-4H3,(H,53,59)(H,54,60)(H,61,62)(H,63,64).

What are the key properties of 4-[2-[2-[[3-[3-[[5-[2-(4-carboxy-1-bicyclo[2.2.1]heptanyl)ethyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-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-[2-(4-carboxy-1-bicyclo[2.2.1]heptanyl)ethyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-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 871.10 g/mol, XLogP of 7.51, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[[3-[3-[[5-[2-(4-carboxy-1-bicyclo[2.2.1]heptanyl)ethyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-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 146234791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146234791 — identifiers, structure, computed properties (public domain)

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