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

C32H36N4O3 — CID 91041389

About 1-[4-(4-hydroxyphenyl)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-hydroxyphenyl)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 91041389) has the molecular formula C32H36N4O3 and a molecular weight of 524.67 g/mol. Its IUPAC name is 1-[4-(4-hydroxyphenyl)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-hydroxyphenyl)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: 91041389
• Molecular Formula: C32H36N4O3
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.28
• IUPAC Name: 1-[4-(4-hydroxyphenyl)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: Cc1nc2ccc(-c3ccc4c(c3)CC(C)C(CC(=O)N3CCN(c5ccc(O)cc5)CC3)CCO4)cc2[nH]1
• InChI: InChI=1S/C32H36N4O3/c1-21-17-26-18-24(25-3-9-29-30(19-25)34-22(2)33-29)4-10-31(26)39-16-11-23(21)20-32(38)36-14-12-35(13-15-36)27-5-7-28(37)8-6-27/h3-10,18-19,21,23,37H,11-17,20H2,1-2H3,(H,33,34)
• InChIKey: ZKDLWEFHLHGYDH-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 81.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-hydroxyphenyl)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-hydroxyphenyl)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 91041389) is 1-[4-(4-hydroxyphenyl)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-hydroxyphenyl)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-hydroxyphenyl)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 Cc1nc2ccc(-c3ccc4c(c3)CC(C)C(CC(=O)N3CCN(c5ccc(O)cc5)CC3)CCO4)cc2[nH]1.

What is the InChIKey of 1-[4-(4-hydroxyphenyl)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 ZKDLWEFHLHGYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O3/c1-21-17-26-18-24(25-3-9-29-30(19-25)34-22(2)33-29)4-10-31(26)39-16-11-23(21)20-32(38)36-14-12-35(13-15-36)27-5-7-28(37)8-6-27/h3-10,18-19,21,23,37H,11-17,20H2,1-2H3,(H,33,34).

What are the key properties of 1-[4-(4-hydroxyphenyl)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-hydroxyphenyl)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 524.67 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-hydroxyphenyl)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 91041389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).