3-[[4-[[4-[2-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-2-one;1-[[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid

C41H42N10O5 — CID 157450440

About 3-[[4-[[4-[2-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-2-one;1-[[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid

3-[[4-[[4-[2-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-2-one;1-[[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid (PubChem CID 157450440) has the molecular formula C41H42N10O5 and a molecular weight of 754.85 g/mol. Its IUPAC name is 3-[[4-[[4-[2-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-2-one;1-[[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[[4-[2-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-2-one;1-[[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid
• PubChem CID: 157450440
• Molecular Formula: C41H42N10O5
• Molecular Weight: 754.85 g/mol
• Exact Mass: 754.33
• IUPAC Name: 3-[[4-[[4-[2-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-2-one;1-[[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid
• SMILES: Nc1ccc2c(n1)CCC2CC(=O)c1cn(Cc2ccc(CN3CC4CC4C3=O)cc2)nn1.O=C(O)c1cn(Cc2ccc(CN3CC4CC4C3=O)cc2)nn1
• InChI: InChI=1S/C25H26N6O2.C16H16N4O3/c26-24-8-6-19-17(5-7-21(19)27-24)10-23(32)22-14-31(29-28-22)12-16-3-1-15(2-4-16)11-30-13-18-9-20(18)25(30)33;21-15-13-5-12(13)8-19(15)6-10-1-3-11(4-2-10)7-20-9-14(16(22)23)17-18-20/h1-4,6,8,14,17-18,20H,5,7,9-13H2,(H2,26,27);1-4,9,12-13H,5-8H2,(H,22,23)
• InChIKey: BSSSZEXNULVDFC-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 195.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.85
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-[2-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-2-one;1-[[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid?

The IUPAC name of 3-[[4-[[4-[2-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-2-one;1-[[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid (CID 157450440) is 3-[[4-[[4-[2-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-2-one;1-[[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid.

What is the SMILES notation for 3-[[4-[[4-[2-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-2-one;1-[[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid?

The canonical SMILES for 3-[[4-[[4-[2-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-2-one;1-[[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid is Nc1ccc2c(n1)CCC2CC(=O)c1cn(Cc2ccc(CN3CC4CC4C3=O)cc2)nn1.O=C(O)c1cn(Cc2ccc(CN3CC4CC4C3=O)cc2)nn1.

What is the InChIKey of 3-[[4-[[4-[2-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-2-one;1-[[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid?

The InChIKey is BSSSZEXNULVDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2.C16H16N4O3/c26-24-8-6-19-17(5-7-21(19)27-24)10-23(32)22-14-31(29-28-22)12-16-3-1-15(2-4-16)11-30-13-18-9-20(18)25(30)33;21-15-13-5-12(13)8-19(15)6-10-1-3-11(4-2-10)7-20-9-14(16(22)23)17-18-20/h1-4,6,8,14,17-18,20H,5,7,9-13H2,(H2,26,27);1-4,9,12-13H,5-8H2,(H,22,23).

What are the key properties of 3-[[4-[[4-[2-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-2-one;1-[[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid?

3-[[4-[[4-[2-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-2-one;1-[[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid has a molecular weight of 754.85 g/mol, XLogP of 3.59, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-[2-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-2-one;1-[[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 157450440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).