1-[2-(cyclohexanecarbonyl)-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(3,4-dimethoxyphenyl)propan-1-one

C34H49N3O4 — CID 110075486

About 1-[2-(cyclohexanecarbonyl)-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(3,4-dimethoxyphenyl)propan-1-one

1-[2-(cyclohexanecarbonyl)-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(3,4-dimethoxyphenyl)propan-1-one (PubChem CID 110075486) has the molecular formula C34H49N3O4 and a molecular weight of 563.78 g/mol. Its IUPAC name is 1-[2-(cyclohexanecarbonyl)-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(3,4-dimethoxyphenyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[2-(cyclohexanecarbonyl)-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
• PubChem CID: 110075486
• Molecular Formula: C34H49N3O4
• Molecular Weight: 563.78 g/mol
• Exact Mass: 563.37
• IUPAC Name: 1-[2-(cyclohexanecarbonyl)-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
• SMILES: COc1ccc(CCC(=O)N2CCN(C(C)C)CCCN(C(=O)C3CCCCC3)c3c(C)cccc3C2)cc1OC
• InChI: InChI=1S/C34H49N3O4/c1-25(2)35-19-10-20-37(34(39)28-12-7-6-8-13-28)33-26(3)11-9-14-29(33)24-36(22-21-35)32(38)18-16-27-15-17-30(40-4)31(23-27)41-5/h9,11,14-15,17,23,25,28H,6-8,10,12-13,16,18-22,24H2,1-5H3
• InChIKey: YVPXDUKBPFUMCD-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 62.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.78
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[2-(cyclohexanecarbonyl)-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(3,4-dimethoxyphenyl)propan-1-one (CID 110075486) is 1-[2-(cyclohexanecarbonyl)-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(3,4-dimethoxyphenyl)propan-1-one.

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

The canonical SMILES for 1-[2-(cyclohexanecarbonyl)-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(3,4-dimethoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCN(C(C)C)CCCN(C(=O)C3CCCCC3)c3c(C)cccc3C2)cc1OC.

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

The InChIKey is YVPXDUKBPFUMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N3O4/c1-25(2)35-19-10-20-37(34(39)28-12-7-6-8-13-28)33-26(3)11-9-14-29(33)24-36(22-21-35)32(38)18-16-27-15-17-30(40-4)31(23-27)41-5/h9,11,14-15,17,23,25,28H,6-8,10,12-13,16,18-22,24H2,1-5H3.

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

1-[2-(cyclohexanecarbonyl)-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(3,4-dimethoxyphenyl)propan-1-one has a molecular weight of 563.78 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(cyclohexanecarbonyl)-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(3,4-dimethoxyphenyl)propan-1-one is sourced from PubChem (CID 110075486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).