[4-[(1S)-1-hydroxy-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate

C36H35N3O6 — CID 102438051

About [4-[(1S)-1-hydroxy-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate

[4-[(1S)-1-hydroxy-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate (PubChem CID 102438051) has the molecular formula C36H35N3O6 and a molecular weight of 605.69 g/mol. Its IUPAC name is [4-[(1S)-1-hydroxy-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [4-[(1S)-1-hydroxy-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
• PubChem CID: 102438051
• Molecular Formula: C36H35N3O6
• Molecular Weight: 605.69 g/mol
• Exact Mass: 605.25
• IUPAC Name: [4-[(1S)-1-hydroxy-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
• SMILES: Cc1ccc(C(=O)Oc2ccc([C@H](O)CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2OC(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C36H35N3O6/c1-23-7-11-25(12-8-23)34(41)44-32-16-15-27(21-33(32)45-35(42)26-13-9-24(2)10-14-26)31(40)22-38-19-17-28(18-20-38)39-30-6-4-3-5-29(30)37-36(39)43/h3-16,21,28,31,40H,17-20,22H2,1-2H3,(H,37,43)/t31-/m1/s1
• InChIKey: ZIXSOOYQBDLSFS-WJOKGBTCSA-N
• XLogP: 5.76
• TPSA: 113.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.69
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-hydroxy-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate?

The IUPAC name of [4-[(1S)-1-hydroxy-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate (CID 102438051) is [4-[(1S)-1-hydroxy-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate.

What is the SMILES notation for [4-[(1S)-1-hydroxy-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate?

The canonical SMILES for [4-[(1S)-1-hydroxy-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc([C@H](O)CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2OC(=O)c2ccc(C)cc2)cc1.

What is the InChIKey of [4-[(1S)-1-hydroxy-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate?

The InChIKey is ZIXSOOYQBDLSFS-WJOKGBTCSA-N. The full InChI is InChI=1S/C36H35N3O6/c1-23-7-11-25(12-8-23)34(41)44-32-16-15-27(21-33(32)45-35(42)26-13-9-24(2)10-14-26)31(40)22-38-19-17-28(18-20-38)39-30-6-4-3-5-29(30)37-36(39)43/h3-16,21,28,31,40H,17-20,22H2,1-2H3,(H,37,43)/t31-/m1/s1.

What are the key properties of [4-[(1S)-1-hydroxy-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate?

[4-[(1S)-1-hydroxy-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate has a molecular weight of 605.69 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1S)-1-hydroxy-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate is sourced from PubChem (CID 102438051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).