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

C31H46N4O3 — CID 155991451

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

1-[9-[2-(diethylamino)acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 155991451) has the molecular formula C31H46N4O3 and a molecular weight of 522.73 g/mol. Its IUPAC name is 1-[9-[2-(diethylamino)acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[9-[2-(diethylamino)acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone
• PubChem CID: 155991451
• Molecular Formula: C31H46N4O3
• Molecular Weight: 522.73 g/mol
• Exact Mass: 522.36
• IUPAC Name: 1-[9-[2-(diethylamino)acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone
• SMILES: CCN(CC)CC(=O)N1CCN(C(C)C)CCCN(C(=O)Cc2ccc(OC)cc2)c2c(C)cccc2C1
• InChI: InChI=1S/C31H46N4O3/c1-7-32(8-2)23-30(37)34-20-19-33(24(3)4)17-10-18-35(31-25(5)11-9-12-27(31)22-34)29(36)21-26-13-15-28(38-6)16-14-26/h9,11-16,24H,7-8,10,17-23H2,1-6H3
• InChIKey: JKBSGVPGDGLDMD-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 56.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.73
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[9-[2-(diethylamino)acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone (CID 155991451) is 1-[9-[2-(diethylamino)acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone.

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

The canonical SMILES for 1-[9-[2-(diethylamino)acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone is CCN(CC)CC(=O)N1CCN(C(C)C)CCCN(C(=O)Cc2ccc(OC)cc2)c2c(C)cccc2C1.

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

The InChIKey is JKBSGVPGDGLDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O3/c1-7-32(8-2)23-30(37)34-20-19-33(24(3)4)17-10-18-35(31-25(5)11-9-12-27(31)22-34)29(36)21-26-13-15-28(38-6)16-14-26/h9,11-16,24H,7-8,10,17-23H2,1-6H3.

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

1-[9-[2-(diethylamino)acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 522.73 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-[2-(diethylamino)acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 155991451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).