3-(4-methylpiperazin-1-yl)-5-(3-nitrophenyl)quinoline

C20H20N4O2 — CID 50997645

IUPAC3-(4-methylpiperazin-1-yl)-5-(3-nitrophenyl)quinoline
SMILESCN1CCN(c2cnc3cccc(-c4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIInChI=1S/C20H20N4O2/c1-22-8-10-23(11-9-22)17-13-19-18(6-3-7-20(19)21-14-17)15-4-2-5-16(12-15)24(25)26/h2-7,12-14H,8-11H2,1H3
InChIKeyUFFDJURAZSXLEW-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.56
Rot. Bonds3

About 3-(4-methylpiperazin-1-yl)-5-(3-nitrophenyl)quinoline

3-(4-methylpiperazin-1-yl)-5-(3-nitrophenyl)quinoline (PubChem CID 50997645) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-5-(3-nitrophenyl)quinoline.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-5-(3-nitrophenyl)quinoline
PubChem CID50997645
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name3-(4-methylpiperazin-1-yl)-5-(3-nitrophenyl)quinoline
SMILESCN1CCN(c2cnc3cccc(-c4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIInChI=1S/C20H20N4O2/c1-22-8-10-23(11-9-22)17-13-19-18(6-3-7-20(19)21-14-17)15-4-2-5-16(12-15)24(25)26/h2-7,12-14H,8-11H2,1H3
InChIKeyUFFDJURAZSXLEW-UHFFFAOYSA-N
XLogP3.56
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-5-(3-nitrophenyl)quinoline?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-5-(3-nitrophenyl)quinoline (CID 50997645) is 3-(4-methylpiperazin-1-yl)-5-(3-nitrophenyl)quinoline.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-5-(3-nitrophenyl)quinoline?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-5-(3-nitrophenyl)quinoline is CN1CCN(c2cnc3cccc(-c4cccc([N+](=O)[O-])c4)c3c2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-5-(3-nitrophenyl)quinoline?
The InChIKey is UFFDJURAZSXLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-22-8-10-23(11-9-22)17-13-19-18(6-3-7-20(19)21-14-17)15-4-2-5-16(12-15)24(25)26/h2-7,12-14H,8-11H2,1H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-5-(3-nitrophenyl)quinoline?
3-(4-methylpiperazin-1-yl)-5-(3-nitrophenyl)quinoline has a molecular weight of 348.41 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-5-(3-nitrophenyl)quinoline is sourced from PubChem (CID 50997645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).