2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-2,3-dihydroinden-1-one

C33H39NO6 — CID 138377495

IUPAC2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-2,3-dihydroinden-1-one
SMILESCOc1cc(OC)cc(C2C(=O)c3cc(OC)cc(OC)c3C2c2ccc(OCCN3CCC(C)CC3)cc2)c1
InChIInChI=1S/C33H39NO6/c1-21-10-12-34(13-11-21)14-15-40-24-8-6-22(7-9-24)30-31(23-16-25(36-2)18-26(17-23)37-3)33(35)28-19-27(38-4)20-29(39-5)32(28)30/h6-9,16-21,30-31H,10-15H2,1-5H3
InChIKeyCUSDFFMPFUXNOZ-UHFFFAOYSA-N
MW545.68 g/mol
LogP5.94
Rot. Bonds10

About 2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-2,3-dihydroinden-1-one

2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-2,3-dihydroinden-1-one (PubChem CID 138377495) has the molecular formula C33H39NO6 and a molecular weight of 545.68 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-2,3-dihydroinden-1-one
PubChem CID138377495
Molecular FormulaC33H39NO6
Molecular Weight545.68 g/mol
Exact Mass545.28
IUPAC Name2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-2,3-dihydroinden-1-one
SMILESCOc1cc(OC)cc(C2C(=O)c3cc(OC)cc(OC)c3C2c2ccc(OCCN3CCC(C)CC3)cc2)c1
InChIInChI=1S/C33H39NO6/c1-21-10-12-34(13-11-21)14-15-40-24-8-6-22(7-9-24)30-31(23-16-25(36-2)18-26(17-23)37-3)33(35)28-19-27(38-4)20-29(39-5)32(28)30/h6-9,16-21,30-31H,10-15H2,1-5H3
InChIKeyCUSDFFMPFUXNOZ-UHFFFAOYSA-N
XLogP5.94
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-2,3-dihydroinden-1-one?
The IUPAC name of 2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-2,3-dihydroinden-1-one (CID 138377495) is 2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-2,3-dihydroinden-1-one is COc1cc(OC)cc(C2C(=O)c3cc(OC)cc(OC)c3C2c2ccc(OCCN3CCC(C)CC3)cc2)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-2,3-dihydroinden-1-one?
The InChIKey is CUSDFFMPFUXNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO6/c1-21-10-12-34(13-11-21)14-15-40-24-8-6-22(7-9-24)30-31(23-16-25(36-2)18-26(17-23)37-3)33(35)28-19-27(38-4)20-29(39-5)32(28)30/h6-9,16-21,30-31H,10-15H2,1-5H3.
What are the key properties of 2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-2,3-dihydroinden-1-one?
2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-2,3-dihydroinden-1-one has a molecular weight of 545.68 g/mol, XLogP of 5.94, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 138377495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).