2-[(3E)-4-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-yl]imidazo[1,5-a]pyridin-3-one

C21H23N5O — CID 170732285

About 2-[(3E)-4-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-yl]imidazo[1,5-a]pyridin-3-one

2-[(3E)-4-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-yl]imidazo[1,5-a]pyridin-3-one (PubChem CID 170732285) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-[(3E)-4-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-yl]imidazo[1,5-a]pyridin-3-one.

Molecular Properties

• Compound Name: 2-[(3E)-4-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-yl]imidazo[1,5-a]pyridin-3-one
• PubChem CID: 170732285
• Molecular Formula: C21H23N5O
• Molecular Weight: 361.45 g/mol
• Exact Mass: 361.19
• IUPAC Name: 2-[(3E)-4-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-yl]imidazo[1,5-a]pyridin-3-one
• SMILES: C=C/C(=C\C(=C)n1cc2ccccn2c1=O)[C@H](c1nncn1C)C1CCC1
• InChI: InChI=1S/C21H23N5O/c1-4-16(19(17-8-7-9-17)20-23-22-14-24(20)3)12-15(2)26-13-18-10-5-6-11-25(18)21(26)27/h4-6,10-14,17,19H,1-2,7-9H2,3H3/b16-12+/t19-/m0/s1
• InChIKey: OMIIUGAOQQLLOZ-BAILOTOSSA-N
• XLogP: 3.40
• TPSA: 57.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.45
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-4-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-yl]imidazo[1,5-a]pyridin-3-one?

The IUPAC name of 2-[(3E)-4-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-yl]imidazo[1,5-a]pyridin-3-one (CID 170732285) is 2-[(3E)-4-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-yl]imidazo[1,5-a]pyridin-3-one.

What is the SMILES notation for 2-[(3E)-4-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-yl]imidazo[1,5-a]pyridin-3-one?

The canonical SMILES for 2-[(3E)-4-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-yl]imidazo[1,5-a]pyridin-3-one is C=C/C(=C\C(=C)n1cc2ccccn2c1=O)[C@H](c1nncn1C)C1CCC1.

What is the InChIKey of 2-[(3E)-4-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-yl]imidazo[1,5-a]pyridin-3-one?

The InChIKey is OMIIUGAOQQLLOZ-BAILOTOSSA-N. The full InChI is InChI=1S/C21H23N5O/c1-4-16(19(17-8-7-9-17)20-23-22-14-24(20)3)12-15(2)26-13-18-10-5-6-11-25(18)21(26)27/h4-6,10-14,17,19H,1-2,7-9H2,3H3/b16-12+/t19-/m0/s1.

What are the key properties of 2-[(3E)-4-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-yl]imidazo[1,5-a]pyridin-3-one?

2-[(3E)-4-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-yl]imidazo[1,5-a]pyridin-3-one has a molecular weight of 361.45 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3E)-4-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-yl]imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 170732285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).