3-acetyl-1-(2-ethyl-3-methoxy-5-piperidin-1-ylphenyl)heptane-1,6-dione;ethane

C25H39NO4 — CID 171788851

IUPAC3-acetyl-1-(2-ethyl-3-methoxy-5-piperidin-1-ylphenyl)heptane-1,6-dione;ethane
SMILESCC.CCc1c(OC)cc(N2CCCCC2)cc1C(=O)CC(CCC(C)=O)C(C)=O
InChIInChI=1S/C23H33NO4.C2H6/c1-5-20-21(22(27)13-18(17(3)26)10-9-16(2)25)14-19(15-23(20)28-4)24-11-7-6-8-12-24;1-2/h14-15,18H,5-13H2,1-4H3;1-2H3
InChIKeyIQOGESKTAQSOJT-UHFFFAOYSA-N
MW417.59 g/mol
LogP5.42
Rot. Bonds10

About 3-acetyl-1-(2-ethyl-3-methoxy-5-piperidin-1-ylphenyl)heptane-1,6-dione;ethane

3-acetyl-1-(2-ethyl-3-methoxy-5-piperidin-1-ylphenyl)heptane-1,6-dione;ethane (PubChem CID 171788851) has the molecular formula C25H39NO4 and a molecular weight of 417.59 g/mol. Its IUPAC name is 3-acetyl-1-(2-ethyl-3-methoxy-5-piperidin-1-ylphenyl)heptane-1,6-dione;ethane.

Molecular Properties

Compound Name3-acetyl-1-(2-ethyl-3-methoxy-5-piperidin-1-ylphenyl)heptane-1,6-dione;ethane
PubChem CID171788851
Molecular FormulaC25H39NO4
Molecular Weight417.59 g/mol
Exact Mass417.29
IUPAC Name3-acetyl-1-(2-ethyl-3-methoxy-5-piperidin-1-ylphenyl)heptane-1,6-dione;ethane
SMILESCC.CCc1c(OC)cc(N2CCCCC2)cc1C(=O)CC(CCC(C)=O)C(C)=O
InChIInChI=1S/C23H33NO4.C2H6/c1-5-20-21(22(27)13-18(17(3)26)10-9-16(2)25)14-19(15-23(20)28-4)24-11-7-6-8-12-24;1-2/h14-15,18H,5-13H2,1-4H3;1-2H3
InChIKeyIQOGESKTAQSOJT-UHFFFAOYSA-N
XLogP5.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.59
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-(2-ethyl-3-methoxy-5-piperidin-1-ylphenyl)heptane-1,6-dione;ethane?
The IUPAC name of 3-acetyl-1-(2-ethyl-3-methoxy-5-piperidin-1-ylphenyl)heptane-1,6-dione;ethane (CID 171788851) is 3-acetyl-1-(2-ethyl-3-methoxy-5-piperidin-1-ylphenyl)heptane-1,6-dione;ethane.
What is the SMILES notation for 3-acetyl-1-(2-ethyl-3-methoxy-5-piperidin-1-ylphenyl)heptane-1,6-dione;ethane?
The canonical SMILES for 3-acetyl-1-(2-ethyl-3-methoxy-5-piperidin-1-ylphenyl)heptane-1,6-dione;ethane is CC.CCc1c(OC)cc(N2CCCCC2)cc1C(=O)CC(CCC(C)=O)C(C)=O.
What is the InChIKey of 3-acetyl-1-(2-ethyl-3-methoxy-5-piperidin-1-ylphenyl)heptane-1,6-dione;ethane?
The InChIKey is IQOGESKTAQSOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO4.C2H6/c1-5-20-21(22(27)13-18(17(3)26)10-9-16(2)25)14-19(15-23(20)28-4)24-11-7-6-8-12-24;1-2/h14-15,18H,5-13H2,1-4H3;1-2H3.
What are the key properties of 3-acetyl-1-(2-ethyl-3-methoxy-5-piperidin-1-ylphenyl)heptane-1,6-dione;ethane?
3-acetyl-1-(2-ethyl-3-methoxy-5-piperidin-1-ylphenyl)heptane-1,6-dione;ethane has a molecular weight of 417.59 g/mol, XLogP of 5.42, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-(2-ethyl-3-methoxy-5-piperidin-1-ylphenyl)heptane-1,6-dione;ethane is sourced from PubChem (CID 171788851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).