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

C41H48N6O4 — CID 22009405

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

[3-[2-[4-[1H-benzimidazol-2-yl(pyridin-4-ylmethyl)amino]piperidin-1-yl]ethyl]-3-phenylpiperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 22009405) has the molecular formula C41H48N6O4 and a molecular weight of 688.87 g/mol. Its IUPAC name is [3-[2-[4-[1H-benzimidazol-2-yl(pyridin-4-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(pyridin-4-ylmethyl)amino]piperidin-1-yl]ethyl]-3-phenylpiperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• PubChem CID: 22009405
• Molecular Formula: C41H48N6O4
• Molecular Weight: 688.87 g/mol
• Exact Mass: 688.37
• IUPAC Name: [3-[2-[4-[1H-benzimidazol-2-yl(pyridin-4-ylmethyl)amino]piperidin-1-yl]ethyl]-3-phenylpiperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• SMILES: COc1cc(C(=O)N2CCCC(CCN3CCC(N(Cc4ccncc4)c4nc5ccccc5[nH]4)CC3)(c3ccccc3)C2)cc(OC)c1OC
• InChI: InChI=1S/C41H48N6O4/c1-49-36-26-31(27-37(50-2)38(36)51-3)39(48)46-22-9-18-41(29-46,32-10-5-4-6-11-32)19-25-45-23-16-33(17-24-45)47(28-30-14-20-42-21-15-30)40-43-34-12-7-8-13-35(34)44-40/h4-8,10-15,20-21,26-27,33H,9,16-19,22-25,28-29H2,1-3H3,(H,43,44)
• InChIKey: KPRICRHVSKRRRU-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 96.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.87
LogP ≤ 5	6.72
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(pyridin-4-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(pyridin-4-ylmethyl)amino]piperidin-1-yl]ethyl]-3-phenylpiperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 22009405) is [3-[2-[4-[1H-benzimidazol-2-yl(pyridin-4-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(pyridin-4-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(pyridin-4-ylmethyl)amino]piperidin-1-yl]ethyl]-3-phenylpiperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCCC(CCN3CCC(N(Cc4ccncc4)c4nc5ccccc5[nH]4)CC3)(c3ccccc3)C2)cc(OC)c1OC.

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

The InChIKey is KPRICRHVSKRRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N6O4/c1-49-36-26-31(27-37(50-2)38(36)51-3)39(48)46-22-9-18-41(29-46,32-10-5-4-6-11-32)19-25-45-23-16-33(17-24-45)47(28-30-14-20-42-21-15-30)40-43-34-12-7-8-13-35(34)44-40/h4-8,10-15,20-21,26-27,33H,9,16-19,22-25,28-29H2,1-3H3,(H,43,44).

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

[3-[2-[4-[1H-benzimidazol-2-yl(pyridin-4-ylmethyl)amino]piperidin-1-yl]ethyl]-3-phenylpiperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 688.87 g/mol, XLogP of 6.72, 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(pyridin-4-ylmethyl)amino]piperidin-1-yl]ethyl]-3-phenylpiperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 22009405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).