(3-methoxyphenyl)-[9-[(4-methoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone

C29H34N2O3 — CID 110065030

About (3-methoxyphenyl)-[9-[(4-methoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone

(3-methoxyphenyl)-[9-[(4-methoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone (PubChem CID 110065030) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is (3-methoxyphenyl)-[9-[(4-methoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone.

Molecular Properties

• Compound Name: (3-methoxyphenyl)-[9-[(4-methoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone
• PubChem CID: 110065030
• Molecular Formula: C29H34N2O3
• Molecular Weight: 458.60 g/mol
• Exact Mass: 458.26
• IUPAC Name: (3-methoxyphenyl)-[9-[(4-methoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone
• SMILES: COc1ccc(CN2CCCCCCN(C(=O)c3cccc(OC)c3)c3ccccc3C2)cc1
• InChI: InChI=1S/C29H34N2O3/c1-33-26-16-14-23(15-17-26)21-30-18-7-3-4-8-19-31(28-13-6-5-10-25(28)22-30)29(32)24-11-9-12-27(20-24)34-2/h5-6,9-17,20H,3-4,7-8,18-19,21-22H2,1-2H3
• InChIKey: KUJYUSWIPBMFME-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.60
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-[9-[(4-methoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone?

The IUPAC name of (3-methoxyphenyl)-[9-[(4-methoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone (CID 110065030) is (3-methoxyphenyl)-[9-[(4-methoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone.

What is the SMILES notation for (3-methoxyphenyl)-[9-[(4-methoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone?

The canonical SMILES for (3-methoxyphenyl)-[9-[(4-methoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone is COc1ccc(CN2CCCCCCN(C(=O)c3cccc(OC)c3)c3ccccc3C2)cc1.

What is the InChIKey of (3-methoxyphenyl)-[9-[(4-methoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone?

The InChIKey is KUJYUSWIPBMFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-33-26-16-14-23(15-17-26)21-30-18-7-3-4-8-19-31(28-13-6-5-10-25(28)22-30)29(32)24-11-9-12-27(20-24)34-2/h5-6,9-17,20H,3-4,7-8,18-19,21-22H2,1-2H3.

What are the key properties of (3-methoxyphenyl)-[9-[(4-methoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone?

(3-methoxyphenyl)-[9-[(4-methoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone has a molecular weight of 458.60 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methoxyphenyl)-[9-[(4-methoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone is sourced from PubChem (CID 110065030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).