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

C40H45N11O3 — CID 157150230

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

N-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-1-[[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]methyl]triazole-4-carboxamide;1-[[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]methyl]triazole-4-carboxylic acid (PubChem CID 157150230) has the molecular formula C40H45N11O3 and a molecular weight of 727.87 g/mol. Its IUPAC name is N-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-1-[[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]methyl]triazole-4-carboxamide;1-[[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]methyl]triazole-4-carboxylic acid.

Molecular Properties

• Compound Name: N-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-1-[[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]methyl]triazole-4-carboxamide;1-[[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]methyl]triazole-4-carboxylic acid
• PubChem CID: 157150230
• Molecular Formula: C40H45N11O3
• Molecular Weight: 727.87 g/mol
• Exact Mass: 727.37
• IUPAC Name: N-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-1-[[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]methyl]triazole-4-carboxamide;1-[[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]methyl]triazole-4-carboxylic acid
• SMILES: Nc1ccc2c(n1)CCC2NC(=O)c1cn(Cc2ccc(CN3CC4CC4C3)cc2)nn1.O=C(O)c1cn(Cc2ccc(CN3CC4CC4C3)cc2)nn1
• InChI: InChI=1S/C24H27N7O.C16H18N4O2/c25-23-8-5-19-20(26-23)6-7-21(19)27-24(32)22-14-31(29-28-22)11-16-3-1-15(2-4-16)10-30-12-17-9-18(17)13-30;21-16(22)15-10-20(18-17-15)7-12-3-1-11(2-4-12)6-19-8-13-5-14(13)9-19/h1-5,8,14,17-18,21H,6-7,9-13H2,(H2,25,26)(H,27,32);1-4,10,13-14H,5-9H2,(H,21,22)
• InChIKey: ALEBAXGLPCBXLV-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 173.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.87
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of N-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-1-[[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]methyl]triazole-4-carboxamide;1-[[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]methyl]triazole-4-carboxylic acid (CID 157150230) is N-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-1-[[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]methyl]triazole-4-carboxamide;1-[[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]methyl]triazole-4-carboxylic acid.

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

The canonical SMILES for N-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-1-[[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]methyl]triazole-4-carboxamide;1-[[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]methyl]triazole-4-carboxylic acid is Nc1ccc2c(n1)CCC2NC(=O)c1cn(Cc2ccc(CN3CC4CC4C3)cc2)nn1.O=C(O)c1cn(Cc2ccc(CN3CC4CC4C3)cc2)nn1.

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

The InChIKey is ALEBAXGLPCBXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O.C16H18N4O2/c25-23-8-5-19-20(26-23)6-7-21(19)27-24(32)22-14-31(29-28-22)11-16-3-1-15(2-4-16)10-30-12-17-9-18(17)13-30;21-16(22)15-10-20(18-17-15)7-12-3-1-11(2-4-12)6-19-8-13-5-14(13)9-19/h1-5,8,14,17-18,21H,6-7,9-13H2,(H2,25,26)(H,27,32);1-4,10,13-14H,5-9H2,(H,21,22).

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

N-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-1-[[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]methyl]triazole-4-carboxamide;1-[[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]methyl]triazole-4-carboxylic acid has a molecular weight of 727.87 g/mol, XLogP of 3.65, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-1-[[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]methyl]triazole-4-carboxamide;1-[[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 157150230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).