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

C32H35ClN4O2 — CID 91424819

About 1-[4-(2-chlorophenyl)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-(2-chlorophenyl)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 91424819) has the molecular formula C32H35ClN4O2 and a molecular weight of 543.11 g/mol. Its IUPAC name is 1-[4-(2-chlorophenyl)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-(2-chlorophenyl)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: 91424819
• Molecular Formula: C32H35ClN4O2
• Molecular Weight: 543.11 g/mol
• Exact Mass: 542.24
• IUPAC Name: 1-[4-(2-chlorophenyl)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(c5ccccc5Cl)CC3)CCO4)cc2[nH]1
• InChI: InChI=1S/C32H35ClN4O2/c1-21-17-26-18-24(25-7-9-28-29(19-25)35-22(2)34-28)8-10-31(26)39-16-11-23(21)20-32(38)37-14-12-36(13-15-37)30-6-4-3-5-27(30)33/h3-10,18-19,21,23H,11-17,20H2,1-2H3,(H,34,35)
• InChIKey: BGYSGMZATOPPRI-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 61.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.11
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenyl)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-(2-chlorophenyl)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 91424819) is 1-[4-(2-chlorophenyl)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-(2-chlorophenyl)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-(2-chlorophenyl)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(c5ccccc5Cl)CC3)CCO4)cc2[nH]1.

What is the InChIKey of 1-[4-(2-chlorophenyl)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 BGYSGMZATOPPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN4O2/c1-21-17-26-18-24(25-7-9-28-29(19-25)35-22(2)34-28)8-10-31(26)39-16-11-23(21)20-32(38)37-14-12-36(13-15-37)30-6-4-3-5-27(30)33/h3-10,18-19,21,23H,11-17,20H2,1-2H3,(H,34,35).

What are the key properties of 1-[4-(2-chlorophenyl)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-(2-chlorophenyl)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 543.11 g/mol, XLogP of 6.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-chlorophenyl)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 91424819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).