2-[[4-[[4-[2-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]methyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;1-[[4-[(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid

C43H48N12O5 — CID 159814996

About 2-[[4-[[4-[2-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]methyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;1-[[4-[(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid

2-[[4-[[4-[2-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]methyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;1-[[4-[(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid (PubChem CID 159814996) has the molecular formula C43H48N12O5 and a molecular weight of 812.94 g/mol. Its IUPAC name is 2-[[4-[[4-[2-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]methyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;1-[[4-[(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[[4-[2-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]methyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;1-[[4-[(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid
• PubChem CID: 159814996
• Molecular Formula: C43H48N12O5
• Molecular Weight: 812.94 g/mol
• Exact Mass: 812.39
• IUPAC Name: 2-[[4-[[4-[2-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]methyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;1-[[4-[(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid
• SMILES: Nc1ccc2c(n1)CCC2CC(=O)c1cn(Cc2ccc(CN3CC4CCCN4C3=O)cc2)nn1.O=C(O)c1cn(Cc2ccc(CN3CC4CCCN4C3=O)cc2)nn1
• InChI: InChI=1S/C26H29N7O2.C17H19N5O3/c27-25-10-8-21-19(7-9-22(21)28-25)12-24(34)23-16-32(30-29-23)14-18-5-3-17(4-6-18)13-31-15-20-2-1-11-33(20)26(31)35;23-16(24)15-11-21(19-18-15)9-13-5-3-12(4-6-13)8-20-10-14-2-1-7-22(14)17(20)25/h3-6,8,10,16,19-20H,1-2,7,9,11-15H2,(H2,27,28);3-6,11,14H,1-2,7-10H2,(H,23,24)
• InChIKey: NLMUJGCDJXTNLD-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 201.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.94
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[[4-[2-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]methyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;1-[[4-[(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid (CID 159814996) is 2-[[4-[[4-[2-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]methyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;1-[[4-[(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid.

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

The canonical SMILES for 2-[[4-[[4-[2-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]methyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;1-[[4-[(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid is Nc1ccc2c(n1)CCC2CC(=O)c1cn(Cc2ccc(CN3CC4CCCN4C3=O)cc2)nn1.O=C(O)c1cn(Cc2ccc(CN3CC4CCCN4C3=O)cc2)nn1.

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

The InChIKey is NLMUJGCDJXTNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2.C17H19N5O3/c27-25-10-8-21-19(7-9-22(21)28-25)12-24(34)23-16-32(30-29-23)14-18-5-3-17(4-6-18)13-31-15-20-2-1-11-33(20)26(31)35;23-16(24)15-11-21(19-18-15)9-13-5-3-12(4-6-13)8-20-10-14-2-1-7-22(14)17(20)25/h3-6,8,10,16,19-20H,1-2,7,9,11-15H2,(H2,27,28);3-6,11,14H,1-2,7-10H2,(H,23,24).

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

2-[[4-[[4-[2-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]methyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;1-[[4-[(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid has a molecular weight of 812.94 g/mol, XLogP of 4.43, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[4-[2-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]methyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;1-[[4-[(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 159814996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).