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

C40H47N5O5 — CID 22009430

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

[3-[2-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-phenylpiperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 22009430) has the molecular formula C40H47N5O5 and a molecular weight of 677.85 g/mol. Its IUPAC name is [3-[2-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-phenylpiperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

• Compound Name: [3-[2-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-phenylpiperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• PubChem CID: 22009430
• Molecular Formula: C40H47N5O5
• Molecular Weight: 677.85 g/mol
• Exact Mass: 677.36
• IUPAC Name: [3-[2-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-phenylpiperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• SMILES: COc1cc(C(=O)N2CCCC(CCN3CCC(N(Cc4ccco4)c4nc5ccccc5[nH]4)CC3)(c3ccccc3)C2)cc(OC)c1OC
• InChI: InChI=1S/C40H47N5O5/c1-47-35-25-29(26-36(48-2)37(35)49-3)38(46)44-20-10-18-40(28-44,30-11-5-4-6-12-30)19-23-43-21-16-31(17-22-43)45(27-32-13-9-24-50-32)39-41-33-14-7-8-15-34(33)42-39/h4-9,11-15,24-26,31H,10,16-23,27-28H2,1-3H3,(H,41,42)
• InChIKey: HHAWQIKYQVXXNS-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 96.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.85
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [3-[2-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-phenylpiperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 22009430) is [3-[2-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-phenylpiperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

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

The canonical SMILES for [3-[2-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-phenylpiperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCCC(CCN3CCC(N(Cc4ccco4)c4nc5ccccc5[nH]4)CC3)(c3ccccc3)C2)cc(OC)c1OC.

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

The InChIKey is HHAWQIKYQVXXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N5O5/c1-47-35-25-29(26-36(48-2)37(35)49-3)38(46)44-20-10-18-40(28-44,30-11-5-4-6-12-30)19-23-43-21-16-31(17-22-43)45(27-32-13-9-24-50-32)39-41-33-14-7-8-15-34(33)42-39/h4-9,11-15,24-26,31H,10,16-23,27-28H2,1-3H3,(H,41,42).

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

[3-[2-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-phenylpiperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 677.85 g/mol, XLogP of 6.92, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-phenylpiperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 22009430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).