11-benzyl-7-[2-(4-benzylpiperazin-1-yl)ethyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one

C29H36N6O — CID 139034717

About 11-benzyl-7-[2-(4-benzylpiperazin-1-yl)ethyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one

11-benzyl-7-[2-(4-benzylpiperazin-1-yl)ethyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one (PubChem CID 139034717) has the molecular formula C29H36N6O and a molecular weight of 484.65 g/mol. Its IUPAC name is 11-benzyl-7-[2-(4-benzylpiperazin-1-yl)ethyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one.

Molecular Properties

• Compound Name: 11-benzyl-7-[2-(4-benzylpiperazin-1-yl)ethyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
• PubChem CID: 139034717
• Molecular Formula: C29H36N6O
• Molecular Weight: 484.65 g/mol
• Exact Mass: 484.30
• IUPAC Name: 11-benzyl-7-[2-(4-benzylpiperazin-1-yl)ethyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
• SMILES: O=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1CCN1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C29H36N6O/c36-28-26-23-33(22-25-9-5-2-6-10-25)13-11-27(26)34-14-12-30-29(34)35(28)20-19-31-15-17-32(18-16-31)21-24-7-3-1-4-8-24/h1-10H,11-23H2
• InChIKey: QCIUBMHRGMDFQJ-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 45.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.65
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 11-benzyl-7-[2-(4-benzylpiperazin-1-yl)ethyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?

The IUPAC name of 11-benzyl-7-[2-(4-benzylpiperazin-1-yl)ethyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one (CID 139034717) is 11-benzyl-7-[2-(4-benzylpiperazin-1-yl)ethyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one.

What is the SMILES notation for 11-benzyl-7-[2-(4-benzylpiperazin-1-yl)ethyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?

The canonical SMILES for 11-benzyl-7-[2-(4-benzylpiperazin-1-yl)ethyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one is O=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1CCN1CCN(Cc2ccccc2)CC1.

What is the InChIKey of 11-benzyl-7-[2-(4-benzylpiperazin-1-yl)ethyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?

The InChIKey is QCIUBMHRGMDFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O/c36-28-26-23-33(22-25-9-5-2-6-10-25)13-11-27(26)34-14-12-30-29(34)35(28)20-19-31-15-17-32(18-16-31)21-24-7-3-1-4-8-24/h1-10H,11-23H2.

What are the key properties of 11-benzyl-7-[2-(4-benzylpiperazin-1-yl)ethyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?

11-benzyl-7-[2-(4-benzylpiperazin-1-yl)ethyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one has a molecular weight of 484.65 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-benzyl-7-[2-(4-benzylpiperazin-1-yl)ethyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one is sourced from PubChem (CID 139034717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).