11-(3-phenylpropyl)-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C25H27N3O — CID 78441871

About 11-(3-phenylpropyl)-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-(3-phenylpropyl)-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 78441871) has the molecular formula C25H27N3O and a molecular weight of 385.51 g/mol. Its IUPAC name is 11-(3-phenylpropyl)-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: 11-(3-phenylpropyl)-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 78441871
• Molecular Formula: C25H27N3O
• Molecular Weight: 385.51 g/mol
• Exact Mass: 385.22
• IUPAC Name: 11-(3-phenylpropyl)-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=c1ccc(-c2cccnc2)c2n1CC1CC2CN(CCCc2ccccc2)C1
• InChI: InChI=1S/C25H27N3O/c29-24-11-10-23(21-9-4-12-26-15-21)25-22-14-20(17-28(24)25)16-27(18-22)13-5-8-19-6-2-1-3-7-19/h1-4,6-7,9-12,15,20,22H,5,8,13-14,16-18H2
• InChIKey: VZFCBVYURWHDTL-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 38.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.51
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 11-(3-phenylpropyl)-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of 11-(3-phenylpropyl)-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 78441871) is 11-(3-phenylpropyl)-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for 11-(3-phenylpropyl)-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for 11-(3-phenylpropyl)-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1ccc(-c2cccnc2)c2n1CC1CC2CN(CCCc2ccccc2)C1.

What is the InChIKey of 11-(3-phenylpropyl)-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is VZFCBVYURWHDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O/c29-24-11-10-23(21-9-4-12-26-15-21)25-22-14-20(17-28(24)25)16-27(18-22)13-5-8-19-6-2-1-3-7-19/h1-4,6-7,9-12,15,20,22H,5,8,13-14,16-18H2.

What are the key properties of 11-(3-phenylpropyl)-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

11-(3-phenylpropyl)-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 385.51 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3-phenylpropyl)-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 78441871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).