[(3R)-3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C38H47Cl2N5O5 — CID 59942052

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

[(3R)-3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 59942052) has the molecular formula C38H47Cl2N5O5 and a molecular weight of 724.73 g/mol. Its IUPAC name is [(3R)-3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

• Compound Name: [(3R)-3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• PubChem CID: 59942052
• Molecular Formula: C38H47Cl2N5O5
• Molecular Weight: 724.73 g/mol
• Exact Mass: 723.30
• IUPAC Name: [(3R)-3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• SMILES: CCOCCn1c(N2CCCN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)nc2ccccc21
• InChI: InChI=1S/C38H47Cl2N5O5/c1-5-50-22-21-45-32-10-7-6-9-31(32)41-37(45)43-16-8-15-42(19-20-43)17-13-38(28-11-12-29(39)30(40)25-28)14-18-44(26-38)36(46)27-23-33(47-2)35(49-4)34(24-27)48-3/h6-7,9-12,23-25H,5,8,13-22,26H2,1-4H3/t38-/m0/s1
• InChIKey: ZMARBXADMQOCSV-LHEWISCISA-N
• XLogP: 6.79
• TPSA: 81.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.73
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3R)-3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 59942052) is [(3R)-3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

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

The canonical SMILES for [(3R)-3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is CCOCCn1c(N2CCCN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)nc2ccccc21.

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

The InChIKey is ZMARBXADMQOCSV-LHEWISCISA-N. The full InChI is InChI=1S/C38H47Cl2N5O5/c1-5-50-22-21-45-32-10-7-6-9-31(32)41-37(45)43-16-8-15-42(19-20-43)17-13-38(28-11-12-29(39)30(40)25-28)14-18-44(26-38)36(46)27-23-33(47-2)35(49-4)34(24-27)48-3/h6-7,9-12,23-25H,5,8,13-22,26H2,1-4H3/t38-/m0/s1.

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

[(3R)-3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 724.73 g/mol, XLogP of 6.79, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 59942052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).