3-[[[4-[4-[3-[[5-[(3-carboxy-1-bicyclo[1.1.1]pentanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid

C41H42Cl2N6O6 — CID 170735079

About 3-[[[4-[4-[3-[[5-[(3-carboxy-1-bicyclo[1.1.1]pentanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[[[4-[4-[3-[[5-[(3-carboxy-1-bicyclo[1.1.1]pentanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 170735079) has the molecular formula C41H42Cl2N6O6 and a molecular weight of 785.73 g/mol. Its IUPAC name is 3-[[[4-[4-[3-[[5-[(3-carboxy-1-bicyclo[1.1.1]pentanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[[4-[4-[3-[[5-[(3-carboxy-1-bicyclo[1.1.1]pentanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid
• PubChem CID: 170735079
• Molecular Formula: C41H42Cl2N6O6
• Molecular Weight: 785.73 g/mol
• Exact Mass: 784.25
• IUPAC Name: 3-[[[4-[4-[3-[[5-[(3-carboxy-1-bicyclo[1.1.1]pentanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid
• SMILES: COc1cc(-c2nccc(-c3cccc(NC(=O)c4nc5c(n4C)CCN(CC46CC(C(=O)O)(C4)C6)C5)c3Cl)c2Cl)ccc1CNCC12CC(C(=O)O)(C1)C2
• InChI: InChI=1S/C41H42Cl2N6O6/c1-48-29-9-11-49(22-39-18-41(19-39,20-39)37(53)54)14-28(29)46-34(48)35(50)47-27-5-3-4-25(31(27)42)26-8-10-45-33(32(26)43)23-6-7-24(30(12-23)55-2)13-44-21-38-15-40(16-38,17-38)36(51)52/h3-8,10,12,44H,9,11,13-22H2,1-2H3,(H,47,50)(H,51,52)(H,53,54)
• InChIKey: FJCLERRRCSREEB-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 158.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.73
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-[4-[3-[[5-[(3-carboxy-1-bicyclo[1.1.1]pentanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The IUPAC name of 3-[[[4-[4-[3-[[5-[(3-carboxy-1-bicyclo[1.1.1]pentanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 170735079) is 3-[[[4-[4-[3-[[5-[(3-carboxy-1-bicyclo[1.1.1]pentanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid.

What is the SMILES notation for 3-[[[4-[4-[3-[[5-[(3-carboxy-1-bicyclo[1.1.1]pentanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The canonical SMILES for 3-[[[4-[4-[3-[[5-[(3-carboxy-1-bicyclo[1.1.1]pentanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid is COc1cc(-c2nccc(-c3cccc(NC(=O)c4nc5c(n4C)CCN(CC46CC(C(=O)O)(C4)C6)C5)c3Cl)c2Cl)ccc1CNCC12CC(C(=O)O)(C1)C2.

What is the InChIKey of 3-[[[4-[4-[3-[[5-[(3-carboxy-1-bicyclo[1.1.1]pentanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The InChIKey is FJCLERRRCSREEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42Cl2N6O6/c1-48-29-9-11-49(22-39-18-41(19-39,20-39)37(53)54)14-28(29)46-34(48)35(50)47-27-5-3-4-25(31(27)42)26-8-10-45-33(32(26)43)23-6-7-24(30(12-23)55-2)13-44-21-38-15-40(16-38,17-38)36(51)52/h3-8,10,12,44H,9,11,13-22H2,1-2H3,(H,47,50)(H,51,52)(H,53,54).

What are the key properties of 3-[[[4-[4-[3-[[5-[(3-carboxy-1-bicyclo[1.1.1]pentanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid?

3-[[[4-[4-[3-[[5-[(3-carboxy-1-bicyclo[1.1.1]pentanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 785.73 g/mol, XLogP of 6.67, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[4-[4-[3-[[5-[(3-carboxy-1-bicyclo[1.1.1]pentanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 170735079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).