[3-phenyl-3-[2-[4-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C40H46N6O4 — CID 18464698

About [3-phenyl-3-[2-[4-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[3-phenyl-3-[2-[4-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 18464698) has the molecular formula C40H46N6O4 and a molecular weight of 674.85 g/mol. Its IUPAC name is [3-phenyl-3-[2-[4-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

• Compound Name: [3-phenyl-3-[2-[4-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• PubChem CID: 18464698
• Molecular Formula: C40H46N6O4
• Molecular Weight: 674.85 g/mol
• Exact Mass: 674.36
• IUPAC Name: [3-phenyl-3-[2-[4-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• SMILES: COc1cc(C(=O)N2CCC(CCN3CCCN(c4nc5ccccc5n4Cc4ccncc4)CC3)(c3ccccc3)C2)cc(OC)c1OC
• InChI: InChI=1S/C40H46N6O4/c1-48-35-26-31(27-36(49-2)37(35)50-3)38(47)45-23-17-40(29-45,32-10-5-4-6-11-32)16-22-43-20-9-21-44(25-24-43)39-42-33-12-7-8-13-34(33)46(39)28-30-14-18-41-19-15-30/h4-8,10-15,18-19,26-27H,9,16-17,20-25,28-29H2,1-3H3
• InChIKey: CUBPCAQWGUEBQY-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 85.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.85
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [3-phenyl-3-[2-[4-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 18464698) is [3-phenyl-3-[2-[4-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

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

The canonical SMILES for [3-phenyl-3-[2-[4-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCC(CCN3CCCN(c4nc5ccccc5n4Cc4ccncc4)CC3)(c3ccccc3)C2)cc(OC)c1OC.

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

The InChIKey is CUBPCAQWGUEBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N6O4/c1-48-35-26-31(27-36(49-2)37(35)50-3)38(47)45-23-17-40(29-45,32-10-5-4-6-11-32)16-22-43-20-9-21-44(25-24-43)39-42-33-12-7-8-13-34(33)46(39)28-30-14-18-41-19-15-30/h4-8,10-15,18-19,26-27H,9,16-17,20-25,28-29H2,1-3H3.

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

[3-phenyl-3-[2-[4-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 674.85 g/mol, XLogP of 5.89, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-phenyl-3-[2-[4-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 18464698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).