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

C19H22N2O3 — CID 10663893

IUPAC2-methyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione
SMILESCC1=C(CCC(=O)N2CCN(C)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H22N2O3/c1-13-14(7-8-17(22)21-11-9-20(2)10-12-21)19(24)16-6-4-3-5-15(16)18(13)23/h3-6H,7-12H2,1-2H3
InChIKeyYATACEGRGLMIPR-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.94
Rot. Bonds3

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

2-methyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione (PubChem CID 10663893) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-methyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-methyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione
PubChem CID10663893
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name2-methyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione
SMILESCC1=C(CCC(=O)N2CCN(C)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H22N2O3/c1-13-14(7-8-17(22)21-11-9-20(2)10-12-21)19(24)16-6-4-3-5-15(16)18(13)23/h3-6H,7-12H2,1-2H3
InChIKeyYATACEGRGLMIPR-UHFFFAOYSA-N
XLogP1.94
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-methyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione?
The IUPAC name of 2-methyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione (CID 10663893) is 2-methyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-methyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione?
The canonical SMILES for 2-methyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione is CC1=C(CCC(=O)N2CCN(C)CC2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-methyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione?
The InChIKey is YATACEGRGLMIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-13-14(7-8-17(22)21-11-9-20(2)10-12-21)19(24)16-6-4-3-5-15(16)18(13)23/h3-6H,7-12H2,1-2H3.
What are the key properties of 2-methyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione?
2-methyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione has a molecular weight of 326.40 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione is sourced from PubChem (CID 10663893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).