2-(3-methoxyphenyl)-1-[11-(3-methylbutyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone

C29H42N2O2 — CID 133067015

About 2-(3-methoxyphenyl)-1-[11-(3-methylbutyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone

2-(3-methoxyphenyl)-1-[11-(3-methylbutyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone (PubChem CID 133067015) has the molecular formula C29H42N2O2 and a molecular weight of 450.67 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-[11-(3-methylbutyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-(3-methoxyphenyl)-1-[11-(3-methylbutyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
• PubChem CID: 133067015
• Molecular Formula: C29H42N2O2
• Molecular Weight: 450.67 g/mol
• Exact Mass: 450.32
• IUPAC Name: 2-(3-methoxyphenyl)-1-[11-(3-methylbutyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
• SMILES: COc1cccc(CC(=O)N2CCCCCCCCN(CCC(C)C)Cc3ccccc32)c1
• InChI: InChI=1S/C29H42N2O2/c1-24(2)17-20-30-18-10-6-4-5-7-11-19-31(28-16-9-8-14-26(28)23-30)29(32)22-25-13-12-15-27(21-25)33-3/h8-9,12-16,21,24H,4-7,10-11,17-20,22-23H2,1-3H3
• InChIKey: CJRMEEIXZDFOHY-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.67
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-1-[11-(3-methylbutyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone?

The IUPAC name of 2-(3-methoxyphenyl)-1-[11-(3-methylbutyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone (CID 133067015) is 2-(3-methoxyphenyl)-1-[11-(3-methylbutyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone.

What is the SMILES notation for 2-(3-methoxyphenyl)-1-[11-(3-methylbutyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone?

The canonical SMILES for 2-(3-methoxyphenyl)-1-[11-(3-methylbutyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone is COc1cccc(CC(=O)N2CCCCCCCCN(CCC(C)C)Cc3ccccc32)c1.

What is the InChIKey of 2-(3-methoxyphenyl)-1-[11-(3-methylbutyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone?

The InChIKey is CJRMEEIXZDFOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O2/c1-24(2)17-20-30-18-10-6-4-5-7-11-19-31(28-16-9-8-14-26(28)23-30)29(32)22-25-13-12-15-27(21-25)33-3/h8-9,12-16,21,24H,4-7,10-11,17-20,22-23H2,1-3H3.

What are the key properties of 2-(3-methoxyphenyl)-1-[11-(3-methylbutyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone?

2-(3-methoxyphenyl)-1-[11-(3-methylbutyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone has a molecular weight of 450.67 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methoxyphenyl)-1-[11-(3-methylbutyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone is sourced from PubChem (CID 133067015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).