1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone

C34H38N4O3 — CID 91360022

About 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone

1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone (PubChem CID 91360022) has the molecular formula C34H38N4O3 and a molecular weight of 550.70 g/mol. Its IUPAC name is 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone
• PubChem CID: 91360022
• Molecular Formula: C34H38N4O3
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.29
• IUPAC Name: 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone
• SMILES: CC(=O)c1ccc(N2CCN(C(=O)CC3CCOc4ccc(-c5ccc6nc(C)[nH]c6c5)cc4CC3C)CC2)cc1
• InChI: InChI=1S/C34H38N4O3/c1-22-18-29-19-27(28-6-10-31-32(20-28)36-24(3)35-31)7-11-33(29)41-17-12-26(22)21-34(40)38-15-13-37(14-16-38)30-8-4-25(5-9-30)23(2)39/h4-11,19-20,22,26H,12-18,21H2,1-3H3,(H,35,36)
• InChIKey: KRIWUMUIQQKRRF-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 78.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone?

The IUPAC name of 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone (CID 91360022) is 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone.

What is the SMILES notation for 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone?

The canonical SMILES for 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)CC3CCOc4ccc(-c5ccc6nc(C)[nH]c6c5)cc4CC3C)CC2)cc1.

What is the InChIKey of 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone?

The InChIKey is KRIWUMUIQQKRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O3/c1-22-18-29-19-27(28-6-10-31-32(20-28)36-24(3)35-31)7-11-33(29)41-17-12-26(22)21-34(40)38-15-13-37(14-16-38)30-8-4-25(5-9-30)23(2)39/h4-11,19-20,22,26H,12-18,21H2,1-3H3,(H,35,36).

What are the key properties of 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone?

1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone has a molecular weight of 550.70 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone is sourced from PubChem (CID 91360022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).