2,3,5-trimethyl-6-[2-[1-(4-methylpiperazine-1-carbonyl)cyclobutyl]ethyl]cyclohexa-2,5-diene-1,4-dione

C21H30N2O3 — CID 67159528

IUPAC2,3,5-trimethyl-6-[2-[1-(4-methylpiperazine-1-carbonyl)cyclobutyl]ethyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCC2(C(=O)N3CCN(C)CC3)CCC2)=C(C)C1=O
InChIInChI=1S/C21H30N2O3/c1-14-15(2)19(25)17(16(3)18(14)24)6-9-21(7-5-8-21)20(26)23-12-10-22(4)11-13-23/h5-13H2,1-4H3
InChIKeyQAIFTHGHHWLYRY-UHFFFAOYSA-N
MW358.48 g/mol
LogP2.52
Rot. Bonds4

About 2,3,5-trimethyl-6-[2-[1-(4-methylpiperazine-1-carbonyl)cyclobutyl]ethyl]cyclohexa-2,5-diene-1,4-dione

2,3,5-trimethyl-6-[2-[1-(4-methylpiperazine-1-carbonyl)cyclobutyl]ethyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 67159528) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-[2-[1-(4-methylpiperazine-1-carbonyl)cyclobutyl]ethyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trimethyl-6-[2-[1-(4-methylpiperazine-1-carbonyl)cyclobutyl]ethyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID67159528
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name2,3,5-trimethyl-6-[2-[1-(4-methylpiperazine-1-carbonyl)cyclobutyl]ethyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCC2(C(=O)N3CCN(C)CC3)CCC2)=C(C)C1=O
InChIInChI=1S/C21H30N2O3/c1-14-15(2)19(25)17(16(3)18(14)24)6-9-21(7-5-8-21)20(26)23-12-10-22(4)11-13-23/h5-13H2,1-4H3
InChIKeyQAIFTHGHHWLYRY-UHFFFAOYSA-N
XLogP2.52
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.52
H-Bond Donors ≤ 50
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 2,3,5-trimethyl-6-[2-[1-(4-methylpiperazine-1-carbonyl)cyclobutyl]ethyl]cyclohexa-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 2,3,5-trimethyl-6-[2-[1-(4-methylpiperazine-1-carbonyl)cyclobutyl]ethyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trimethyl-6-[2-[1-(4-methylpiperazine-1-carbonyl)cyclobutyl]ethyl]cyclohexa-2,5-diene-1,4-dione (CID 67159528) is 2,3,5-trimethyl-6-[2-[1-(4-methylpiperazine-1-carbonyl)cyclobutyl]ethyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trimethyl-6-[2-[1-(4-methylpiperazine-1-carbonyl)cyclobutyl]ethyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trimethyl-6-[2-[1-(4-methylpiperazine-1-carbonyl)cyclobutyl]ethyl]cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCC2(C(=O)N3CCN(C)CC3)CCC2)=C(C)C1=O.
What is the InChIKey of 2,3,5-trimethyl-6-[2-[1-(4-methylpiperazine-1-carbonyl)cyclobutyl]ethyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is QAIFTHGHHWLYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-14-15(2)19(25)17(16(3)18(14)24)6-9-21(7-5-8-21)20(26)23-12-10-22(4)11-13-23/h5-13H2,1-4H3.
What are the key properties of 2,3,5-trimethyl-6-[2-[1-(4-methylpiperazine-1-carbonyl)cyclobutyl]ethyl]cyclohexa-2,5-diene-1,4-dione?
2,3,5-trimethyl-6-[2-[1-(4-methylpiperazine-1-carbonyl)cyclobutyl]ethyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 358.48 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-6-[2-[1-(4-methylpiperazine-1-carbonyl)cyclobutyl]ethyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 67159528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).