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

C18H25NO4 — CID 67159857

IUPAC2-[4-(4-hydroxypiperidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C(=O)C(=C(C1=O)C)CCCC(=O)N2CCC(CC2)O)C
InChIInChI=1S/C18H25NO4/c1-11-12(2)18(23)15(13(3)17(11)22)5-4-6-16(21)19-9-7-14(20)8-10-19/h14,20H,4-10H2,1-3H3
InChIKeyJVGAIPFTWNIQLK-UHFFFAOYSA-N
MW319.40 g/mol
LogP1.10
Rot. Bonds4

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

2-[4-(4-Hydroxypiperidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 67159857) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-[4-(4-hydroxypiperidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[4-(4-Hydroxypiperidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID67159857
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name2-[4-(4-hydroxypiperidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C(=O)C(=C(C1=O)C)CCCC(=O)N2CCC(CC2)O)C
InChIInChI=1S/C18H25NO4/c1-11-12(2)18(23)15(13(3)17(11)22)5-4-6-16(21)19-9-7-14(20)8-10-19/h14,20H,4-10H2,1-3H3
InChIKeyJVGAIPFTWNIQLK-UHFFFAOYSA-N
XLogP1.10
TPSA74.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity592

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.10
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)-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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-Hydroxypiperidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[4-(4-Hydroxypiperidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 67159857) is 2-[4-(4-hydroxypiperidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[4-(4-Hydroxypiperidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[4-(4-Hydroxypiperidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C(=O)C(=C(C1=O)C)CCCC(=O)N2CCC(CC2)O)C.
What is the InChIKey of 2-[4-(4-Hydroxypiperidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is JVGAIPFTWNIQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-11-12(2)18(23)15(13(3)17(11)22)5-4-6-16(21)19-9-7-14(20)8-10-19/h14,20H,4-10H2,1-3H3.
What are the key properties of 2-[4-(4-Hydroxypiperidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-[4-(4-Hydroxypiperidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 319.40 g/mol, XLogP of 1.10, 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)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 67159857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).