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

C41H49N5O7 — CID 54463646

About [3-(3,4-dimethoxyphenyl)-3-[2-[4-[[1-(furan-3-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-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 54463646) has the molecular formula C41H49N5O7 and a molecular weight of 723.87 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-3-[2-[4-[[1-(furan-3-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-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• PubChem CID: 54463646
• Molecular Formula: C41H49N5O7
• Molecular Weight: 723.87 g/mol
• Exact Mass: 723.36
• IUPAC Name: [3-(3,4-dimethoxyphenyl)-3-[2-[4-[[1-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• SMILES: COc1ccc(C2(CCN3CCC(Nc4nc5ccccc5n4Cc4ccoc4)CC3)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc1OC
• InChI: InChI=1S/C41H49N5O7/c1-48-34-11-10-30(24-35(34)49-2)41(16-20-45(27-41)39(47)29-22-36(50-3)38(52-5)37(23-29)51-4)15-19-44-17-12-31(13-18-44)42-40-43-32-8-6-7-9-33(32)46(40)25-28-14-21-53-26-28/h6-11,14,21-24,26,31H,12-13,15-20,25,27H2,1-5H3,(H,42,43)
• InChIKey: XDIYHFCVRPOJBA-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 112.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	723.87
LogP ≤ 5	6.47
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-(furan-3-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-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 54463646) is [3-(3,4-dimethoxyphenyl)-3-[2-[4-[[1-(furan-3-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-(furan-3-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-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1ccc(C2(CCN3CCC(Nc4nc5ccccc5n4Cc4ccoc4)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-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

The InChIKey is XDIYHFCVRPOJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N5O7/c1-48-34-11-10-30(24-35(34)49-2)41(16-20-45(27-41)39(47)29-22-36(50-3)38(52-5)37(23-29)51-4)15-19-44-17-12-31(13-18-44)42-40-43-32-8-6-7-9-33(32)46(40)25-28-14-21-53-26-28/h6-11,14,21-24,26,31H,12-13,15-20,25,27H2,1-5H3,(H,42,43).

What are the key properties of [3-(3,4-dimethoxyphenyl)-3-[2-[4-[[1-(furan-3-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-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 723.87 g/mol, XLogP of 6.47, 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-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 54463646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).