2,6-dimethyl-6-(4-methylphenyl)hept-2-en-4-one;1-(4-hydroxypiperidin-1-yl)-5-methyl-5-(4-methylphenyl)hexan-3-one;piperidin-4-ol;hydrochloride

C40H63ClN2O4 — CID 167704591

IUPAC2,6-dimethyl-6-(4-methylphenyl)hept-2-en-4-one;1-(4-hydroxypiperidin-1-yl)-5-methyl-5-(4-methylphenyl)hexan-3-one;piperidin-4-ol;hydrochloride
SMILESCC(C)=CC(=O)CC(C)(C)c1ccc(C)cc1.Cc1ccc(C(C)(C)CC(=O)CCN2CCC(O)CC2)cc1.Cl.OC1CCNCC1
InChIInChI=1S/C19H29NO2.C16H22O.C5H11NO.ClH/c1-15-4-6-16(7-5-15)19(2,3)14-18(22)10-13-20-11-8-17(21)9-12-20;1-12(2)10-15(17)11-16(4,5)14-8-6-13(3)7-9-14;7-5-1-3-6-4-2-5;/h4-7,17,21H,8-14H2,1-3H3;6-10H,11H2,1-5H3;5-7H,1-4H2;1H
InChIKeyGFSITDRILVKHRX-UHFFFAOYSA-N
MW671.41 g/mol
LogP7.43
Rot. Bonds10

About 2,6-dimethyl-6-(4-methylphenyl)hept-2-en-4-one;1-(4-hydroxypiperidin-1-yl)-5-methyl-5-(4-methylphenyl)hexan-3-one;piperidin-4-ol;hydrochloride

2,6-dimethyl-6-(4-methylphenyl)hept-2-en-4-one;1-(4-hydroxypiperidin-1-yl)-5-methyl-5-(4-methylphenyl)hexan-3-one;piperidin-4-ol;hydrochloride (PubChem CID 167704591) has the molecular formula C40H63ClN2O4 and a molecular weight of 671.41 g/mol. Its IUPAC name is 2,6-dimethyl-6-(4-methylphenyl)hept-2-en-4-one;1-(4-hydroxypiperidin-1-yl)-5-methyl-5-(4-methylphenyl)hexan-3-one;piperidin-4-ol;hydrochloride.

Molecular Properties

Compound Name2,6-dimethyl-6-(4-methylphenyl)hept-2-en-4-one;1-(4-hydroxypiperidin-1-yl)-5-methyl-5-(4-methylphenyl)hexan-3-one;piperidin-4-ol;hydrochloride
PubChem CID167704591
Molecular FormulaC40H63ClN2O4
Molecular Weight671.41 g/mol
Exact Mass670.45
IUPAC Name2,6-dimethyl-6-(4-methylphenyl)hept-2-en-4-one;1-(4-hydroxypiperidin-1-yl)-5-methyl-5-(4-methylphenyl)hexan-3-one;piperidin-4-ol;hydrochloride
SMILESCC(C)=CC(=O)CC(C)(C)c1ccc(C)cc1.Cc1ccc(C(C)(C)CC(=O)CCN2CCC(O)CC2)cc1.Cl.OC1CCNCC1
InChIInChI=1S/C19H29NO2.C16H22O.C5H11NO.ClH/c1-15-4-6-16(7-5-15)19(2,3)14-18(22)10-13-20-11-8-17(21)9-12-20;1-12(2)10-15(17)11-16(4,5)14-8-6-13(3)7-9-14;7-5-1-3-6-4-2-5;/h4-7,17,21H,8-14H2,1-3H3;6-10H,11H2,1-5H3;5-7H,1-4H2;1H
InChIKeyGFSITDRILVKHRX-UHFFFAOYSA-N
XLogP7.43
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.41
LogP ≤ 57.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,6-dimethyl-6-(4-methylphenyl)hept-2-en-4-one;1-(4-hydroxypiperidin-1-yl)-5-methyl-5-(4-methylphenyl)hexan-3-one;piperidin-4-ol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-6-(4-methylphenyl)hept-2-en-4-one;1-(4-hydroxypiperidin-1-yl)-5-methyl-5-(4-methylphenyl)hexan-3-one;piperidin-4-ol;hydrochloride?
The IUPAC name of 2,6-dimethyl-6-(4-methylphenyl)hept-2-en-4-one;1-(4-hydroxypiperidin-1-yl)-5-methyl-5-(4-methylphenyl)hexan-3-one;piperidin-4-ol;hydrochloride (CID 167704591) is 2,6-dimethyl-6-(4-methylphenyl)hept-2-en-4-one;1-(4-hydroxypiperidin-1-yl)-5-methyl-5-(4-methylphenyl)hexan-3-one;piperidin-4-ol;hydrochloride.
What is the SMILES notation for 2,6-dimethyl-6-(4-methylphenyl)hept-2-en-4-one;1-(4-hydroxypiperidin-1-yl)-5-methyl-5-(4-methylphenyl)hexan-3-one;piperidin-4-ol;hydrochloride?
The canonical SMILES for 2,6-dimethyl-6-(4-methylphenyl)hept-2-en-4-one;1-(4-hydroxypiperidin-1-yl)-5-methyl-5-(4-methylphenyl)hexan-3-one;piperidin-4-ol;hydrochloride is CC(C)=CC(=O)CC(C)(C)c1ccc(C)cc1.Cc1ccc(C(C)(C)CC(=O)CCN2CCC(O)CC2)cc1.Cl.OC1CCNCC1.
What is the InChIKey of 2,6-dimethyl-6-(4-methylphenyl)hept-2-en-4-one;1-(4-hydroxypiperidin-1-yl)-5-methyl-5-(4-methylphenyl)hexan-3-one;piperidin-4-ol;hydrochloride?
The InChIKey is GFSITDRILVKHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2.C16H22O.C5H11NO.ClH/c1-15-4-6-16(7-5-15)19(2,3)14-18(22)10-13-20-11-8-17(21)9-12-20;1-12(2)10-15(17)11-16(4,5)14-8-6-13(3)7-9-14;7-5-1-3-6-4-2-5;/h4-7,17,21H,8-14H2,1-3H3;6-10H,11H2,1-5H3;5-7H,1-4H2;1H.
What are the key properties of 2,6-dimethyl-6-(4-methylphenyl)hept-2-en-4-one;1-(4-hydroxypiperidin-1-yl)-5-methyl-5-(4-methylphenyl)hexan-3-one;piperidin-4-ol;hydrochloride?
2,6-dimethyl-6-(4-methylphenyl)hept-2-en-4-one;1-(4-hydroxypiperidin-1-yl)-5-methyl-5-(4-methylphenyl)hexan-3-one;piperidin-4-ol;hydrochloride has a molecular weight of 671.41 g/mol, XLogP of 7.43, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-6-(4-methylphenyl)hept-2-en-4-one;1-(4-hydroxypiperidin-1-yl)-5-methyl-5-(4-methylphenyl)hexan-3-one;piperidin-4-ol;hydrochloride is sourced from PubChem (CID 167704591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).