3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-one

C40H51N5O7 — CID 142642760

About 3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-one

3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-one (PubChem CID 142642760) has the molecular formula C40H51N5O7 and a molecular weight of 713.88 g/mol. Its IUPAC name is 3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-one
• PubChem CID: 142642760
• Molecular Formula: C40H51N5O7
• Molecular Weight: 713.88 g/mol
• Exact Mass: 713.38
• IUPAC Name: 3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-one
• SMILES: CCOCCn1c(N2CCCN(CCC3(Cc4ccc(OC)cc4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3=O)CC2)nc2ccccc21
• InChI: InChI=1S/C40H51N5O7/c1-6-52-25-24-44-33-11-8-7-10-32(33)41-39(44)43-19-9-18-42(22-23-43)20-16-40(28-29-12-14-31(48-2)15-13-29)17-21-45(38(40)47)37(46)30-26-34(49-3)36(51-5)35(27-30)50-4/h7-8,10-15,26-27H,6,9,16-25,28H2,1-5H3
• InChIKey: OAADMPRVPPRIAU-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 107.83 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.88
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-one?

The IUPAC name of 3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-one (CID 142642760) is 3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-one.

What is the SMILES notation for 3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-one?

The canonical SMILES for 3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-one is CCOCCn1c(N2CCCN(CCC3(Cc4ccc(OC)cc4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3=O)CC2)nc2ccccc21.

What is the InChIKey of 3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-one?

The InChIKey is OAADMPRVPPRIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N5O7/c1-6-52-25-24-44-33-11-8-7-10-32(33)41-39(44)43-19-9-18-42(22-23-43)20-16-40(28-29-12-14-31(48-2)15-13-29)17-21-45(38(40)47)37(46)30-26-34(49-3)36(51-5)35(27-30)50-4/h7-8,10-15,26-27H,6,9,16-25,28H2,1-5H3.

What are the key properties of 3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-one?

3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-one has a molecular weight of 713.88 g/mol, XLogP of 5.31, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-one is sourced from PubChem (CID 142642760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).