3-[[2-[chloro-[3-[3-[7-cyano-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid

C41H40ClN7O5 — CID 135148186

About 3-[[2-[chloro-[3-[3-[7-cyano-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[[2-[chloro-[3-[3-[7-cyano-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 135148186) has the molecular formula C41H40ClN7O5 and a molecular weight of 746.27 g/mol. Its IUPAC name is 3-[[2-[chloro-[3-[3-[7-cyano-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-[chloro-[3-[3-[7-cyano-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid
• PubChem CID: 135148186
• Molecular Formula: C41H40ClN7O5
• Molecular Weight: 746.27 g/mol
• Exact Mass: 745.28
• IUPAC Name: 3-[[2-[chloro-[3-[3-[7-cyano-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid
• SMILES: Cc1c(-c2cccc(N(Cl)C(=O)c3nc4c(n3C)CCN(CC35CC(C(=O)O)(C3)C5)C4)c2)cccc1-c1nc2cc(CN3CCC(O)C3)cc(C#N)c2o1
• InChI: InChI=1S/C41H40ClN7O5/c1-24-30(7-4-8-31(24)37-45-32-14-25(13-27(16-43)35(32)54-37)17-47-11-9-29(50)18-47)26-5-3-6-28(15-26)49(42)38(51)36-44-33-19-48(12-10-34(33)46(36)2)23-40-20-41(21-40,22-40)39(52)53/h3-8,13-15,29,50H,9-12,17-23H2,1-2H3,(H,52,53)
• InChIKey: IHNMIVOIBDYWED-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 151.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.27
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[chloro-[3-[3-[7-cyano-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The IUPAC name of 3-[[2-[chloro-[3-[3-[7-cyano-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 135148186) is 3-[[2-[chloro-[3-[3-[7-cyano-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid.

What is the SMILES notation for 3-[[2-[chloro-[3-[3-[7-cyano-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The canonical SMILES for 3-[[2-[chloro-[3-[3-[7-cyano-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid is Cc1c(-c2cccc(N(Cl)C(=O)c3nc4c(n3C)CCN(CC35CC(C(=O)O)(C3)C5)C4)c2)cccc1-c1nc2cc(CN3CCC(O)C3)cc(C#N)c2o1.

What is the InChIKey of 3-[[2-[chloro-[3-[3-[7-cyano-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The InChIKey is IHNMIVOIBDYWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40ClN7O5/c1-24-30(7-4-8-31(24)37-45-32-14-25(13-27(16-43)35(32)54-37)17-47-11-9-29(50)18-47)26-5-3-6-28(15-26)49(42)38(51)36-44-33-19-48(12-10-34(33)46(36)2)23-40-20-41(21-40,22-40)39(52)53/h3-8,13-15,29,50H,9-12,17-23H2,1-2H3,(H,52,53).

What are the key properties of 3-[[2-[chloro-[3-[3-[7-cyano-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid?

3-[[2-[chloro-[3-[3-[7-cyano-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 746.27 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[chloro-[3-[3-[7-cyano-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 135148186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).