8-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]phenyl]-2,2-diphenyl-[1,3]dioxolo[4,5-h]chromen-6-one

C43H40N2O4 — CID 171546152

About 8-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]phenyl]-2,2-diphenyl-[1,3]dioxolo[4,5-h]chromen-6-one

8-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]phenyl]-2,2-diphenyl-[1,3]dioxolo[4,5-h]chromen-6-one (PubChem CID 171546152) has the molecular formula C43H40N2O4 and a molecular weight of 648.80 g/mol. Its IUPAC name is 8-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]phenyl]-2,2-diphenyl-[1,3]dioxolo[4,5-h]chromen-6-one.

Molecular Properties

• Compound Name: 8-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]phenyl]-2,2-diphenyl-[1,3]dioxolo[4,5-h]chromen-6-one
• PubChem CID: 171546152
• Molecular Formula: C43H40N2O4
• Molecular Weight: 648.80 g/mol
• Exact Mass: 648.30
• IUPAC Name: 8-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]phenyl]-2,2-diphenyl-[1,3]dioxolo[4,5-h]chromen-6-one
• SMILES: CN(CCC1CCN(Cc2ccccc2)CC1)c1ccc(-c2cc(=O)c3ccc4c(c3o2)OC(c2ccccc2)(c2ccccc2)O4)cc1
• InChI: InChI=1S/C43H40N2O4/c1-44(26-23-31-24-27-45(28-25-31)30-32-11-5-2-6-12-32)36-19-17-33(18-20-36)40-29-38(46)37-21-22-39-42(41(37)47-40)49-43(48-39,34-13-7-3-8-14-34)35-15-9-4-10-16-35/h2-22,29,31H,23-28,30H2,1H3
• InChIKey: HHOWFZNUQVHEDX-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 55.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.80
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]phenyl]-2,2-diphenyl-[1,3]dioxolo[4,5-h]chromen-6-one?

The IUPAC name of 8-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]phenyl]-2,2-diphenyl-[1,3]dioxolo[4,5-h]chromen-6-one (CID 171546152) is 8-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]phenyl]-2,2-diphenyl-[1,3]dioxolo[4,5-h]chromen-6-one.

What is the SMILES notation for 8-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]phenyl]-2,2-diphenyl-[1,3]dioxolo[4,5-h]chromen-6-one?

The canonical SMILES for 8-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]phenyl]-2,2-diphenyl-[1,3]dioxolo[4,5-h]chromen-6-one is CN(CCC1CCN(Cc2ccccc2)CC1)c1ccc(-c2cc(=O)c3ccc4c(c3o2)OC(c2ccccc2)(c2ccccc2)O4)cc1.

What is the InChIKey of 8-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]phenyl]-2,2-diphenyl-[1,3]dioxolo[4,5-h]chromen-6-one?

The InChIKey is HHOWFZNUQVHEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40N2O4/c1-44(26-23-31-24-27-45(28-25-31)30-32-11-5-2-6-12-32)36-19-17-33(18-20-36)40-29-38(46)37-21-22-39-42(41(37)47-40)49-43(48-39,34-13-7-3-8-14-34)35-15-9-4-10-16-35/h2-22,29,31H,23-28,30H2,1H3.

What are the key properties of 8-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]phenyl]-2,2-diphenyl-[1,3]dioxolo[4,5-h]chromen-6-one?

8-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]phenyl]-2,2-diphenyl-[1,3]dioxolo[4,5-h]chromen-6-one has a molecular weight of 648.80 g/mol, XLogP of 8.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]phenyl]-2,2-diphenyl-[1,3]dioxolo[4,5-h]chromen-6-one is sourced from PubChem (CID 171546152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).