[3-[3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-4-methoxyphenyl] methanesulfonate

C37H47N5O6S — CID 22096340

About [3-[3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-4-methoxyphenyl] methanesulfonate

[3-[3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-4-methoxyphenyl] methanesulfonate (PubChem CID 22096340) has the molecular formula C37H47N5O6S and a molecular weight of 689.88 g/mol. Its IUPAC name is [3-[3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-4-methoxyphenyl] methanesulfonate.

Molecular Properties

• Compound Name: [3-[3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-4-methoxyphenyl] methanesulfonate
• PubChem CID: 22096340
• Molecular Formula: C37H47N5O6S
• Molecular Weight: 689.88 g/mol
• Exact Mass: 689.32
• IUPAC Name: [3-[3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-4-methoxyphenyl] methanesulfonate
• SMILES: CCOCCn1c(N2CCCN(CCC3(c4ccccc4)CCN(C(=O)c4cc(OS(C)(=O)=O)ccc4OC)C3)CC2)nc2ccccc21
• InChI: InChI=1S/C37H47N5O6S/c1-4-47-26-25-42-33-14-9-8-13-32(33)38-36(42)40-20-10-19-39(23-24-40)21-17-37(29-11-6-5-7-12-29)18-22-41(28-37)35(43)31-27-30(48-49(3,44)45)15-16-34(31)46-2/h5-9,11-16,27H,4,10,17-26,28H2,1-3H3
• InChIKey: KYXJTUZNROHVRK-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 106.44 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.88
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-4-methoxyphenyl] methanesulfonate?

The IUPAC name of [3-[3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-4-methoxyphenyl] methanesulfonate (CID 22096340) is [3-[3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-4-methoxyphenyl] methanesulfonate.

What is the SMILES notation for [3-[3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-4-methoxyphenyl] methanesulfonate?

The canonical SMILES for [3-[3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-4-methoxyphenyl] methanesulfonate is CCOCCn1c(N2CCCN(CCC3(c4ccccc4)CCN(C(=O)c4cc(OS(C)(=O)=O)ccc4OC)C3)CC2)nc2ccccc21.

What is the InChIKey of [3-[3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-4-methoxyphenyl] methanesulfonate?

The InChIKey is KYXJTUZNROHVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N5O6S/c1-4-47-26-25-42-33-14-9-8-13-32(33)38-36(42)40-20-10-19-39(23-24-40)21-17-37(29-11-6-5-7-12-29)18-22-41(28-37)35(43)31-27-30(48-49(3,44)45)15-16-34(31)46-2/h5-9,11-16,27H,4,10,17-26,28H2,1-3H3.

What are the key properties of [3-[3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-4-methoxyphenyl] methanesulfonate?

[3-[3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-4-methoxyphenyl] methanesulfonate has a molecular weight of 689.88 g/mol, XLogP of 4.81, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-4-methoxyphenyl] methanesulfonate is sourced from PubChem (CID 22096340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).