2-cyclopent-2-en-1-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone

C18H26N4O — CID 51308003

About 2-cyclopent-2-en-1-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone

2-cyclopent-2-en-1-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone (PubChem CID 51308003) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-cyclopent-2-en-1-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-cyclopent-2-en-1-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
• PubChem CID: 51308003
• Molecular Formula: C18H26N4O
• Molecular Weight: 314.43 g/mol
• Exact Mass: 314.21
• IUPAC Name: 2-cyclopent-2-en-1-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
• SMILES: O=C(CC1C=CCC1)N1CCCC1c1nnc2n1CCCCC2
• InChI: InChI=1S/C18H26N4O/c23-17(13-14-7-3-4-8-14)21-12-6-9-15(21)18-20-19-16-10-2-1-5-11-22(16)18/h3,7,14-15H,1-2,4-6,8-13H2
• InChIKey: CMBSKGOAHSGABX-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 51.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	314.43
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyclopent-2-en-1-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-cyclopent-2-en-1-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone (CID 51308003) is 2-cyclopent-2-en-1-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-cyclopent-2-en-1-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-cyclopent-2-en-1-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone is O=C(CC1C=CCC1)N1CCCC1c1nnc2n1CCCCC2.

What is the InChIKey of 2-cyclopent-2-en-1-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone?

The InChIKey is CMBSKGOAHSGABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O/c23-17(13-14-7-3-4-8-14)21-12-6-9-15(21)18-20-19-16-10-2-1-5-11-22(16)18/h3,7,14-15H,1-2,4-6,8-13H2.

What are the key properties of 2-cyclopent-2-en-1-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone?

2-cyclopent-2-en-1-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 314.43 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopent-2-en-1-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 51308003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).