3-(4-methylpiperazin-1-yl)-5-[(3-nitrophenyl)methoxy]quinoline

C21H22N4O3 — CID 52937192

IUPAC3-(4-methylpiperazin-1-yl)-5-[(3-nitrophenyl)methoxy]quinoline
SMILESCN1CCN(c2cnc3cccc(OCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIInChI=1S/C21H22N4O3/c1-23-8-10-24(11-9-23)18-13-19-20(22-14-18)6-3-7-21(19)28-15-16-4-2-5-17(12-16)25(26)27/h2-7,12-14H,8-11,15H2,1H3
InChIKeyVRYPOQGMPUWCIM-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.47
Rot. Bonds5

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

3-(4-methylpiperazin-1-yl)-5-[(3-nitrophenyl)methoxy]quinoline (PubChem CID 52937192) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-5-[(3-nitrophenyl)methoxy]quinoline.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-5-[(3-nitrophenyl)methoxy]quinoline
PubChem CID52937192
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name3-(4-methylpiperazin-1-yl)-5-[(3-nitrophenyl)methoxy]quinoline
SMILESCN1CCN(c2cnc3cccc(OCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIInChI=1S/C21H22N4O3/c1-23-8-10-24(11-9-23)18-13-19-20(22-14-18)6-3-7-21(19)28-15-16-4-2-5-17(12-16)25(26)27/h2-7,12-14H,8-11,15H2,1H3
InChIKeyVRYPOQGMPUWCIM-UHFFFAOYSA-N
XLogP3.47
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)methoxy]quinoline?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-5-[(3-nitrophenyl)methoxy]quinoline (CID 52937192) is 3-(4-methylpiperazin-1-yl)-5-[(3-nitrophenyl)methoxy]quinoline.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-5-[(3-nitrophenyl)methoxy]quinoline?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-5-[(3-nitrophenyl)methoxy]quinoline is CN1CCN(c2cnc3cccc(OCc4cccc([N+](=O)[O-])c4)c3c2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-5-[(3-nitrophenyl)methoxy]quinoline?
The InChIKey is VRYPOQGMPUWCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-23-8-10-24(11-9-23)18-13-19-20(22-14-18)6-3-7-21(19)28-15-16-4-2-5-17(12-16)25(26)27/h2-7,12-14H,8-11,15H2,1H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-5-[(3-nitrophenyl)methoxy]quinoline?
3-(4-methylpiperazin-1-yl)-5-[(3-nitrophenyl)methoxy]quinoline has a molecular weight of 378.43 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-5-[(3-nitrophenyl)methoxy]quinoline is sourced from PubChem (CID 52937192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).