[3-[2-[4-[1-(3-methylbut-2-enyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-pyridin-2-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C38H48N6O4 — CID 18464921

About [3-[2-[4-[1-(3-methylbut-2-enyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-pyridin-2-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[3-[2-[4-[1-(3-methylbut-2-enyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-pyridin-2-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 18464921) has the molecular formula C38H48N6O4 and a molecular weight of 652.84 g/mol. Its IUPAC name is [3-[2-[4-[1-(3-methylbut-2-enyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-pyridin-2-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

• Compound Name: [3-[2-[4-[1-(3-methylbut-2-enyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-pyridin-2-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• PubChem CID: 18464921
• Molecular Formula: C38H48N6O4
• Molecular Weight: 652.84 g/mol
• Exact Mass: 652.37
• IUPAC Name: [3-[2-[4-[1-(3-methylbut-2-enyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-pyridin-2-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• SMILES: COc1cc(C(=O)N2CCC(CCN3CCCN(c4nc5ccccc5n4CC=C(C)C)CC3)(c3ccccn3)C2)cc(OC)c1OC
• InChI: InChI=1S/C38H48N6O4/c1-28(2)14-20-44-31-12-7-6-11-30(31)40-37(44)42-19-10-18-41(23-24-42)21-15-38(34-13-8-9-17-39-34)16-22-43(27-38)36(45)29-25-32(46-3)35(48-5)33(26-29)47-4/h6-9,11-14,17,25-26H,10,15-16,18-24,27H2,1-5H3
• InChIKey: MEPPBFNIONDSCR-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 85.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.84
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-(3-methylbut-2-enyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-pyridin-2-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

The IUPAC name of [3-[2-[4-[1-(3-methylbut-2-enyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-pyridin-2-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 18464921) is [3-[2-[4-[1-(3-methylbut-2-enyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-pyridin-2-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

What is the SMILES notation for [3-[2-[4-[1-(3-methylbut-2-enyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-pyridin-2-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

The canonical SMILES for [3-[2-[4-[1-(3-methylbut-2-enyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-pyridin-2-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCC(CCN3CCCN(c4nc5ccccc5n4CC=C(C)C)CC3)(c3ccccn3)C2)cc(OC)c1OC.

What is the InChIKey of [3-[2-[4-[1-(3-methylbut-2-enyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-pyridin-2-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

The InChIKey is MEPPBFNIONDSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N6O4/c1-28(2)14-20-44-31-12-7-6-11-30(31)40-37(44)42-19-10-18-41(23-24-42)21-15-38(34-13-8-9-17-39-34)16-22-43(27-38)36(45)29-25-32(46-3)35(48-5)33(26-29)47-4/h6-9,11-14,17,25-26H,10,15-16,18-24,27H2,1-5H3.

What are the key properties of [3-[2-[4-[1-(3-methylbut-2-enyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-pyridin-2-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

[3-[2-[4-[1-(3-methylbut-2-enyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-pyridin-2-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 652.84 g/mol, XLogP of 5.81, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[4-[1-(3-methylbut-2-enyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-pyridin-2-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 18464921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).