11-[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H28N6O2 — CID 75100827

About 11-[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 75100827) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 11-[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: 11-[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 75100827
• Molecular Formula: C21H28N6O2
• Molecular Weight: 396.50 g/mol
• Exact Mass: 396.23
• IUPAC Name: 11-[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C(c1cn(CCN2CCCCC2)nn1)N1CC2CC(C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C21H28N6O2/c28-20-6-4-5-19-17-11-16(13-27(19)20)12-25(14-17)21(29)18-15-26(23-22-18)10-9-24-7-2-1-3-8-24/h4-6,15-17H,1-3,7-14H2
• InChIKey: QODCUDGHLNSBFU-UHFFFAOYSA-N
• XLogP: 1.19
• TPSA: 76.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.50
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 11-[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of 11-[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 75100827) is 11-[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for 11-[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for 11-[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1cn(CCN2CCCCC2)nn1)N1CC2CC(C1)c1cccc(=O)n1C2.

What is the InChIKey of 11-[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is QODCUDGHLNSBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c28-20-6-4-5-19-17-11-16(13-27(19)20)12-25(14-17)21(29)18-15-26(23-22-18)10-9-24-7-2-1-3-8-24/h4-6,15-17H,1-3,7-14H2.

What are the key properties of 11-[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

11-[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 396.50 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 75100827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).