2-(4-methoxyphenyl)-1-[15-methyl-9-(4-methyl-3-pyrrolidin-1-ylbenzoyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

C37H48N4O3 — CID 133071407

About 2-(4-methoxyphenyl)-1-[15-methyl-9-(4-methyl-3-pyrrolidin-1-ylbenzoyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

2-(4-methoxyphenyl)-1-[15-methyl-9-(4-methyl-3-pyrrolidin-1-ylbenzoyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (PubChem CID 133071407) has the molecular formula C37H48N4O3 and a molecular weight of 596.82 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-[15-methyl-9-(4-methyl-3-pyrrolidin-1-ylbenzoyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-methoxyphenyl)-1-[15-methyl-9-(4-methyl-3-pyrrolidin-1-ylbenzoyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
• PubChem CID: 133071407
• Molecular Formula: C37H48N4O3
• Molecular Weight: 596.82 g/mol
• Exact Mass: 596.37
• IUPAC Name: 2-(4-methoxyphenyl)-1-[15-methyl-9-(4-methyl-3-pyrrolidin-1-ylbenzoyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
• SMILES: COc1ccc(CC(=O)N2CCCN(C(C)C)CCN(C(=O)c3ccc(C)c(N4CCCC4)c3)Cc3cccc(C)c32)cc1
• InChI: InChI=1S/C37H48N4O3/c1-27(2)38-20-9-21-41(35(42)24-30-13-16-33(44-5)17-14-30)36-29(4)10-8-11-32(36)26-40(23-22-38)37(43)31-15-12-28(3)34(25-31)39-18-6-7-19-39/h8,10-17,25,27H,6-7,9,18-24,26H2,1-5H3
• InChIKey: SELSJALZRZVJLI-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 56.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.82
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-[15-methyl-9-(4-methyl-3-pyrrolidin-1-ylbenzoyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?

The IUPAC name of 2-(4-methoxyphenyl)-1-[15-methyl-9-(4-methyl-3-pyrrolidin-1-ylbenzoyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (CID 133071407) is 2-(4-methoxyphenyl)-1-[15-methyl-9-(4-methyl-3-pyrrolidin-1-ylbenzoyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.

What is the SMILES notation for 2-(4-methoxyphenyl)-1-[15-methyl-9-(4-methyl-3-pyrrolidin-1-ylbenzoyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?

The canonical SMILES for 2-(4-methoxyphenyl)-1-[15-methyl-9-(4-methyl-3-pyrrolidin-1-ylbenzoyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is COc1ccc(CC(=O)N2CCCN(C(C)C)CCN(C(=O)c3ccc(C)c(N4CCCC4)c3)Cc3cccc(C)c32)cc1.

What is the InChIKey of 2-(4-methoxyphenyl)-1-[15-methyl-9-(4-methyl-3-pyrrolidin-1-ylbenzoyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?

The InChIKey is SELSJALZRZVJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N4O3/c1-27(2)38-20-9-21-41(35(42)24-30-13-16-33(44-5)17-14-30)36-29(4)10-8-11-32(36)26-40(23-22-38)37(43)31-15-12-28(3)34(25-31)39-18-6-7-19-39/h8,10-17,25,27H,6-7,9,18-24,26H2,1-5H3.

What are the key properties of 2-(4-methoxyphenyl)-1-[15-methyl-9-(4-methyl-3-pyrrolidin-1-ylbenzoyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?

2-(4-methoxyphenyl)-1-[15-methyl-9-(4-methyl-3-pyrrolidin-1-ylbenzoyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone has a molecular weight of 596.82 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxyphenyl)-1-[15-methyl-9-(4-methyl-3-pyrrolidin-1-ylbenzoyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is sourced from PubChem (CID 133071407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).