[3-(3,4-dimethoxyphenyl)-3-[2-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C42H50N6O6 — CID 54233020

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

[3-(3,4-dimethoxyphenyl)-3-[2-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 54233020) has the molecular formula C42H50N6O6 and a molecular weight of 734.90 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-3-[2-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

• Compound Name: [3-(3,4-dimethoxyphenyl)-3-[2-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• PubChem CID: 54233020
• Molecular Formula: C42H50N6O6
• Molecular Weight: 734.90 g/mol
• Exact Mass: 734.38
• IUPAC Name: [3-(3,4-dimethoxyphenyl)-3-[2-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• SMILES: COc1ccc(C2(CCN3CCC(Nc4nc5ccccc5n4Cc4ccccn4)CC3)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc1OC
• InChI: InChI=1S/C42H50N6O6/c1-50-35-14-13-30(26-36(35)51-2)42(18-23-47(28-42)40(49)29-24-37(52-3)39(54-5)38(25-29)53-4)17-22-46-20-15-31(16-21-46)44-41-45-33-11-6-7-12-34(33)48(41)27-32-10-8-9-19-43-32/h6-14,19,24-26,31H,15-18,20-23,27-28H2,1-5H3,(H,44,45)
• InChIKey: QKPAWPSACGBPDZ-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 112.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.90
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of [3-(3,4-dimethoxyphenyl)-3-[2-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 54233020) is [3-(3,4-dimethoxyphenyl)-3-[2-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

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

The canonical SMILES for [3-(3,4-dimethoxyphenyl)-3-[2-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1ccc(C2(CCN3CCC(Nc4nc5ccccc5n4Cc4ccccn4)CC3)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc1OC.

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

The InChIKey is QKPAWPSACGBPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N6O6/c1-50-35-14-13-30(26-36(35)51-2)42(18-23-47(28-42)40(49)29-24-37(52-3)39(54-5)38(25-29)53-4)17-22-46-20-15-31(16-21-46)44-41-45-33-11-6-7-12-34(33)48(41)27-32-10-8-9-19-43-32/h6-14,19,24-26,31H,15-18,20-23,27-28H2,1-5H3,(H,44,45).

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

[3-(3,4-dimethoxyphenyl)-3-[2-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 734.90 g/mol, XLogP of 6.27, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,4-dimethoxyphenyl)-3-[2-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 54233020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).