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

C42H50N6O4 — CID 54450518

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

[3-(3,4-dimethylphenyl)-3-[2-[4-[[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 54450518) has the molecular formula C42H50N6O4 and a molecular weight of 702.90 g/mol. Its IUPAC name is [3-(3,4-dimethylphenyl)-3-[2-[4-[[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

• Compound Name: [3-(3,4-dimethylphenyl)-3-[2-[4-[[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• PubChem CID: 54450518
• Molecular Formula: C42H50N6O4
• Molecular Weight: 702.90 g/mol
• Exact Mass: 702.39
• IUPAC Name: [3-(3,4-dimethylphenyl)-3-[2-[4-[[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• SMILES: COc1cc(C(=O)N2CCC(CCN3CCC(Nc4nc5ccccc5n4Cc4ccncc4)CC3)(c3ccc(C)c(C)c3)C2)cc(OC)c1OC
• InChI: InChI=1S/C42H50N6O4/c1-29-10-11-33(24-30(29)2)42(17-23-47(28-42)40(49)32-25-37(50-3)39(52-5)38(26-32)51-4)16-22-46-20-14-34(15-21-46)44-41-45-35-8-6-7-9-36(35)48(41)27-31-12-18-43-19-13-31/h6-13,18-19,24-26,34H,14-17,20-23,27-28H2,1-5H3,(H,44,45)
• InChIKey: WUQIZFZWYNVFDA-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 93.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.90
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [3-(3,4-dimethylphenyl)-3-[2-[4-[[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 54450518) is [3-(3,4-dimethylphenyl)-3-[2-[4-[[1-(pyridin-4-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-dimethylphenyl)-3-[2-[4-[[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

The canonical SMILES for [3-(3,4-dimethylphenyl)-3-[2-[4-[[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCC(CCN3CCC(Nc4nc5ccccc5n4Cc4ccncc4)CC3)(c3ccc(C)c(C)c3)C2)cc(OC)c1OC.

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

The InChIKey is WUQIZFZWYNVFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N6O4/c1-29-10-11-33(24-30(29)2)42(17-23-47(28-42)40(49)32-25-37(50-3)39(52-5)38(26-32)51-4)16-22-46-20-14-34(15-21-46)44-41-45-35-8-6-7-9-36(35)48(41)27-31-12-18-43-19-13-31/h6-13,18-19,24-26,34H,14-17,20-23,27-28H2,1-5H3,(H,44,45).

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

[3-(3,4-dimethylphenyl)-3-[2-[4-[[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 702.90 g/mol, XLogP of 6.87, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,4-dimethylphenyl)-3-[2-[4-[[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 54450518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).