3-(4-methoxyphenyl)-6-[(2-methylphenyl)methyl]-3,6-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-one

C28H32N2O2 — CID 123312096

About 3-(4-methoxyphenyl)-6-[(2-methylphenyl)methyl]-3,6-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-one

3-(4-methoxyphenyl)-6-[(2-methylphenyl)methyl]-3,6-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-one (PubChem CID 123312096) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-6-[(2-methylphenyl)methyl]-3,6-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-one.

Molecular Properties

• Compound Name: 3-(4-methoxyphenyl)-6-[(2-methylphenyl)methyl]-3,6-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-one
• PubChem CID: 123312096
• Molecular Formula: C28H32N2O2
• Molecular Weight: 428.58 g/mol
• Exact Mass: 428.25
• IUPAC Name: 3-(4-methoxyphenyl)-6-[(2-methylphenyl)methyl]-3,6-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-one
• SMILES: COc1ccc(N2CCN(Cc3ccccc3C)CCCCc3ccccc3C2=O)cc1
• InChI: InChI=1S/C28H32N2O2/c1-22-9-3-4-12-24(22)21-29-18-8-7-11-23-10-5-6-13-27(23)28(31)30(20-19-29)25-14-16-26(32-2)17-15-25/h3-6,9-10,12-17H,7-8,11,18-21H2,1-2H3
• InChIKey: SJKBMPOKKDPGLY-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.58
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-6-[(2-methylphenyl)methyl]-3,6-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-one?

The IUPAC name of 3-(4-methoxyphenyl)-6-[(2-methylphenyl)methyl]-3,6-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-one (CID 123312096) is 3-(4-methoxyphenyl)-6-[(2-methylphenyl)methyl]-3,6-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-one.

What is the SMILES notation for 3-(4-methoxyphenyl)-6-[(2-methylphenyl)methyl]-3,6-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-one?

The canonical SMILES for 3-(4-methoxyphenyl)-6-[(2-methylphenyl)methyl]-3,6-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-one is COc1ccc(N2CCN(Cc3ccccc3C)CCCCc3ccccc3C2=O)cc1.

What is the InChIKey of 3-(4-methoxyphenyl)-6-[(2-methylphenyl)methyl]-3,6-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-one?

The InChIKey is SJKBMPOKKDPGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2/c1-22-9-3-4-12-24(22)21-29-18-8-7-11-23-10-5-6-13-27(23)28(31)30(20-19-29)25-14-16-26(32-2)17-15-25/h3-6,9-10,12-17H,7-8,11,18-21H2,1-2H3.

What are the key properties of 3-(4-methoxyphenyl)-6-[(2-methylphenyl)methyl]-3,6-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-one?

3-(4-methoxyphenyl)-6-[(2-methylphenyl)methyl]-3,6-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-one has a molecular weight of 428.58 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methoxyphenyl)-6-[(2-methylphenyl)methyl]-3,6-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-one is sourced from PubChem (CID 123312096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).