5-hydroxy-2-methyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione

C19H22N2O4 — CID 10545244

IUPAC5-hydroxy-2-methyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione
SMILESCC1=C(CCC(=O)N2CCN(C)CC2)C(=O)c2c(O)cccc2C1=O
InChIInChI=1S/C19H22N2O4/c1-12-13(6-7-16(23)21-10-8-20(2)9-11-21)19(25)17-14(18(12)24)4-3-5-15(17)22/h3-5,22H,6-11H2,1-2H3
InChIKeyLIQSWRDITGCYEM-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.64
Rot. Bonds3

About 5-hydroxy-2-methyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione

5-hydroxy-2-methyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione (PubChem CID 10545244) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 5-hydroxy-2-methyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name5-hydroxy-2-methyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione
PubChem CID10545244
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name5-hydroxy-2-methyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione
SMILESCC1=C(CCC(=O)N2CCN(C)CC2)C(=O)c2c(O)cccc2C1=O
InChIInChI=1S/C19H22N2O4/c1-12-13(6-7-16(23)21-10-8-20(2)9-11-21)19(25)17-14(18(12)24)4-3-5-15(17)22/h3-5,22H,6-11H2,1-2H3
InChIKeyLIQSWRDITGCYEM-UHFFFAOYSA-N
XLogP1.64
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-methyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione?
The IUPAC name of 5-hydroxy-2-methyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione (CID 10545244) is 5-hydroxy-2-methyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione.
What is the SMILES notation for 5-hydroxy-2-methyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione?
The canonical SMILES for 5-hydroxy-2-methyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione is CC1=C(CCC(=O)N2CCN(C)CC2)C(=O)c2c(O)cccc2C1=O.
What is the InChIKey of 5-hydroxy-2-methyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione?
The InChIKey is LIQSWRDITGCYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-12-13(6-7-16(23)21-10-8-20(2)9-11-21)19(25)17-14(18(12)24)4-3-5-15(17)22/h3-5,22H,6-11H2,1-2H3.
What are the key properties of 5-hydroxy-2-methyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione?
5-hydroxy-2-methyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione has a molecular weight of 342.40 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-methyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione is sourced from PubChem (CID 10545244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).