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

C19H28N2O4 — CID 42599638

IUPAC2-[3-hydroxy-3-methyl-4-(4-methylpiperazin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCC(C)(O)C(=O)N2CCN(C)CC2)=C(C)C1=O
InChIInChI=1S/C19H28N2O4/c1-12-13(2)17(23)15(14(3)16(12)22)6-7-19(4,25)18(24)21-10-8-20(5)9-11-21/h25H,6-11H2,1-5H3
InChIKeyYQWBZLQPLUEHID-UHFFFAOYSA-N
MW348.44 g/mol
LogP1.10
Rot. Bonds4

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

2-[3-hydroxy-3-methyl-4-(4-methylpiperazin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 42599638) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-[3-hydroxy-3-methyl-4-(4-methylpiperazin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[3-hydroxy-3-methyl-4-(4-methylpiperazin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID42599638
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name2-[3-hydroxy-3-methyl-4-(4-methylpiperazin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCC(C)(O)C(=O)N2CCN(C)CC2)=C(C)C1=O
InChIInChI=1S/C19H28N2O4/c1-12-13(2)17(23)15(14(3)16(12)22)6-7-19(4,25)18(24)21-10-8-20(5)9-11-21/h25H,6-11H2,1-5H3
InChIKeyYQWBZLQPLUEHID-UHFFFAOYSA-N
XLogP1.10
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-3-methyl-4-(4-methylpiperazin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[3-hydroxy-3-methyl-4-(4-methylpiperazin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 42599638) is 2-[3-hydroxy-3-methyl-4-(4-methylpiperazin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[3-hydroxy-3-methyl-4-(4-methylpiperazin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[3-hydroxy-3-methyl-4-(4-methylpiperazin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCC(C)(O)C(=O)N2CCN(C)CC2)=C(C)C1=O.
What is the InChIKey of 2-[3-hydroxy-3-methyl-4-(4-methylpiperazin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is YQWBZLQPLUEHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-12-13(2)17(23)15(14(3)16(12)22)6-7-19(4,25)18(24)21-10-8-20(5)9-11-21/h25H,6-11H2,1-5H3.
What are the key properties of 2-[3-hydroxy-3-methyl-4-(4-methylpiperazin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-[3-hydroxy-3-methyl-4-(4-methylpiperazin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 348.44 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-3-methyl-4-(4-methylpiperazin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 42599638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).