[3-[2-[4-[1-[(E)-but-2-enyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C38H45Cl2N5O4 — CID 18464939

About [3-[2-[4-[1-[(E)-but-2-enyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[3-[2-[4-[1-[(E)-but-2-enyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 18464939) has the molecular formula C38H45Cl2N5O4 and a molecular weight of 706.72 g/mol. Its IUPAC name is [3-[2-[4-[1-[(E)-but-2-enyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

• Compound Name: [3-[2-[4-[1-[(E)-but-2-enyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• PubChem CID: 18464939
• Molecular Formula: C38H45Cl2N5O4
• Molecular Weight: 706.72 g/mol
• Exact Mass: 705.28
• IUPAC Name: [3-[2-[4-[1-[(E)-but-2-enyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• SMILES: C/C=C/Cn1c(N2CCCN(CCC3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)nc2ccccc21
• InChI: InChI=1S/C38H45Cl2N5O4/c1-5-6-18-45-32-11-8-7-10-31(32)41-37(45)43-17-9-16-42(21-22-43)19-14-38(28-12-13-29(39)30(40)25-28)15-20-44(26-38)36(46)27-23-33(47-2)35(49-4)34(24-27)48-3/h5-8,10-13,23-25H,9,14-22,26H2,1-4H3/b6-5+
• InChIKey: SNFVTFKMJRRDGH-AATRIKPKSA-N
• XLogP: 7.33
• TPSA: 72.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.72
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-[1-[(E)-but-2-enyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

The IUPAC name of [3-[2-[4-[1-[(E)-but-2-enyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 18464939) is [3-[2-[4-[1-[(E)-but-2-enyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

What is the SMILES notation for [3-[2-[4-[1-[(E)-but-2-enyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

The canonical SMILES for [3-[2-[4-[1-[(E)-but-2-enyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is C/C=C/Cn1c(N2CCCN(CCC3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)nc2ccccc21.

What is the InChIKey of [3-[2-[4-[1-[(E)-but-2-enyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

The InChIKey is SNFVTFKMJRRDGH-AATRIKPKSA-N. The full InChI is InChI=1S/C38H45Cl2N5O4/c1-5-6-18-45-32-11-8-7-10-31(32)41-37(45)43-17-9-16-42(21-22-43)19-14-38(28-12-13-29(39)30(40)25-28)15-20-44(26-38)36(46)27-23-33(47-2)35(49-4)34(24-27)48-3/h5-8,10-13,23-25H,9,14-22,26H2,1-4H3/b6-5+.

What are the key properties of [3-[2-[4-[1-[(E)-but-2-enyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

[3-[2-[4-[1-[(E)-but-2-enyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 706.72 g/mol, XLogP of 7.33, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[4-[1-[(E)-but-2-enyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 18464939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).