2-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C19H27NO4 — CID 67110374

IUPAC2-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCC(C)C(=O)N2CCC(O)CC2)=C(C)C1=O
InChIInChI=1S/C19H27NO4/c1-11(19(24)20-9-7-15(21)8-10-20)5-6-16-14(4)17(22)12(2)13(3)18(16)23/h11,15,21H,5-10H2,1-4H3
InChIKeyMAXXUULPPCPPPQ-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.19
Rot. Bonds4

About 2-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 67110374) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID67110374
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name2-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCC(C)C(=O)N2CCC(O)CC2)=C(C)C1=O
InChIInChI=1S/C19H27NO4/c1-11(19(24)20-9-7-15(21)8-10-20)5-6-16-14(4)17(22)12(2)13(3)18(16)23/h11,15,21H,5-10H2,1-4H3
InChIKeyMAXXUULPPCPPPQ-UHFFFAOYSA-N
XLogP2.19
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 2-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-(4-Fluoropiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 67159920
2-(3-Hydroxy-4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 42599125
2-[(3R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 42600622
2-[(3S)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 42600623
2-[4-(4-Acetylpiperazin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 67159567
2,3,5-Trimethyl-6-(2-methyl-4-oxo-4-piperidin-1-ylbutyl)cyclohexa-2,5-diene-1,4-dione
CID 67159776
2-[4-(4-Hydroxypiperidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 67159857
2,3,5-Trimethyl-6-(3-methyl-4-morpholin-4-yl-4-oxobutyl)cyclohexa-2,5-diene-1,4-dione
CID 67159972
1-(4-Hydroxypiperidin-1-yl)-4-(2,4,5-trimethylcyclohexa-1,4-dien-1-yl)butan-1-one
CID 90904324
N-(3-hydroxypropyl)-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
CID 166790860
1-(4-Hydroxypiperidin-1-yl)-6-(6-methylcyclohexa-1,3-dien-1-yl)hexan-1-one
CID 169232114
2-(Cyclohexen-1-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 114680186

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 67110374) is 2-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCC(C)C(=O)N2CCC(O)CC2)=C(C)C1=O.
What is the InChIKey of 2-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is MAXXUULPPCPPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-11(19(24)20-9-7-15(21)8-10-20)5-6-16-14(4)17(22)12(2)13(3)18(16)23/h11,15,21H,5-10H2,1-4H3.
What are the key properties of 2-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 333.43 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 67110374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).