4-[3-(4-methylpiperazin-1-yl)propylamino]-2-oxo-1H-quinoline-3-carbaldehyde

C18H24N4O2 — CID 6504178

IUPAC4-[3-(4-methylpiperazin-1-yl)propylamino]-2-oxo-1H-quinoline-3-carbaldehyde
SMILESCN1CCN(CCCNc2c(C=O)c(=O)[nH]c3ccccc23)CC1
InChIInChI=1S/C18H24N4O2/c1-21-9-11-22(12-10-21)8-4-7-19-17-14-5-2-3-6-16(14)20-18(24)15(17)13-23/h2-3,5-6,13H,4,7-12H2,1H3,(H2,19,20,24)
InChIKeyOOLDWBZNVMRCRO-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.39
Rot. Bonds6

About 4-[3-(4-methylpiperazin-1-yl)propylamino]-2-oxo-1H-quinoline-3-carbaldehyde

4-[3-(4-methylpiperazin-1-yl)propylamino]-2-oxo-1H-quinoline-3-carbaldehyde (PubChem CID 6504178) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 4-[3-(4-methylpiperazin-1-yl)propylamino]-2-oxo-1H-quinoline-3-carbaldehyde.

Molecular Properties

Compound Name4-[3-(4-methylpiperazin-1-yl)propylamino]-2-oxo-1H-quinoline-3-carbaldehyde
PubChem CID6504178
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name4-[3-(4-methylpiperazin-1-yl)propylamino]-2-oxo-1H-quinoline-3-carbaldehyde
SMILESCN1CCN(CCCNc2c(C=O)c(=O)[nH]c3ccccc23)CC1
InChIInChI=1S/C18H24N4O2/c1-21-9-11-22(12-10-21)8-4-7-19-17-14-5-2-3-6-16(14)20-18(24)15(17)13-23/h2-3,5-6,13H,4,7-12H2,1H3,(H2,19,20,24)
InChIKeyOOLDWBZNVMRCRO-UHFFFAOYSA-N
XLogP1.39
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylpiperazin-1-yl)propylamino]-2-oxo-1H-quinoline-3-carbaldehyde?
The IUPAC name of 4-[3-(4-methylpiperazin-1-yl)propylamino]-2-oxo-1H-quinoline-3-carbaldehyde (CID 6504178) is 4-[3-(4-methylpiperazin-1-yl)propylamino]-2-oxo-1H-quinoline-3-carbaldehyde.
What is the SMILES notation for 4-[3-(4-methylpiperazin-1-yl)propylamino]-2-oxo-1H-quinoline-3-carbaldehyde?
The canonical SMILES for 4-[3-(4-methylpiperazin-1-yl)propylamino]-2-oxo-1H-quinoline-3-carbaldehyde is CN1CCN(CCCNc2c(C=O)c(=O)[nH]c3ccccc23)CC1.
What is the InChIKey of 4-[3-(4-methylpiperazin-1-yl)propylamino]-2-oxo-1H-quinoline-3-carbaldehyde?
The InChIKey is OOLDWBZNVMRCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-21-9-11-22(12-10-21)8-4-7-19-17-14-5-2-3-6-16(14)20-18(24)15(17)13-23/h2-3,5-6,13H,4,7-12H2,1H3,(H2,19,20,24).
What are the key properties of 4-[3-(4-methylpiperazin-1-yl)propylamino]-2-oxo-1H-quinoline-3-carbaldehyde?
4-[3-(4-methylpiperazin-1-yl)propylamino]-2-oxo-1H-quinoline-3-carbaldehyde has a molecular weight of 328.42 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylpiperazin-1-yl)propylamino]-2-oxo-1H-quinoline-3-carbaldehyde is sourced from PubChem (CID 6504178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).