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

C44H55N5O8 — CID 67591646

About [3-(3,4-diethoxyphenyl)-3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[3-(3,4-diethoxyphenyl)-3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 67591646) has the molecular formula C44H55N5O8 and a molecular weight of 781.95 g/mol. Its IUPAC name is [3-(3,4-diethoxyphenyl)-3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

• Compound Name: [3-(3,4-diethoxyphenyl)-3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• PubChem CID: 67591646
• Molecular Formula: C44H55N5O8
• Molecular Weight: 781.95 g/mol
• Exact Mass: 781.41
• IUPAC Name: [3-(3,4-diethoxyphenyl)-3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• SMILES: CCOc1ccc(C2(CCN3CCC(Nc4nc5ccccc5n4Cc4ccc(CO)o4)CC3)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc1OCC
• InChI: InChI=1S/C44H55N5O8/c1-6-55-37-15-12-31(26-38(37)56-7-2)44(19-23-48(29-44)42(51)30-24-39(52-3)41(54-5)40(25-30)53-4)18-22-47-20-16-32(17-21-47)45-43-46-35-10-8-9-11-36(35)49(43)27-33-13-14-34(28-50)57-33/h8-15,24-26,32,50H,6-7,16-23,27-29H2,1-5H3,(H,45,46)
• InChIKey: BNPJJDTWJCDZFH-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 132.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.95
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-diethoxyphenyl)-3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

The IUPAC name of [3-(3,4-diethoxyphenyl)-3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 67591646) is [3-(3,4-diethoxyphenyl)-3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]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-diethoxyphenyl)-3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

The canonical SMILES for [3-(3,4-diethoxyphenyl)-3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is CCOc1ccc(C2(CCN3CCC(Nc4nc5ccccc5n4Cc4ccc(CO)o4)CC3)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc1OCC.

What is the InChIKey of [3-(3,4-diethoxyphenyl)-3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

The InChIKey is BNPJJDTWJCDZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55N5O8/c1-6-55-37-15-12-31(26-38(37)56-7-2)44(19-23-48(29-44)42(51)30-24-39(52-3)41(54-5)40(25-30)53-4)18-22-47-20-16-32(17-21-47)45-43-46-35-10-8-9-11-36(35)49(43)27-33-13-14-34(28-50)57-33/h8-15,24-26,32,50H,6-7,16-23,27-29H2,1-5H3,(H,45,46).

What are the key properties of [3-(3,4-diethoxyphenyl)-3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

[3-(3,4-diethoxyphenyl)-3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 781.95 g/mol, XLogP of 6.74, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,4-diethoxyphenyl)-3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 67591646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).