2-(4-methylpiperazin-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine

C21H31N7O2 — CID 89493370

IUPAC2-(4-methylpiperazin-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine
SMILESCN1CCN(CCNc2c([N+](=O)[O-])c(N3CCN(C)CC3)nc3ccccc23)CC1
InChIInChI=1S/C21H31N7O2/c1-24-9-13-26(14-10-24)8-7-22-19-17-5-3-4-6-18(17)23-21(20(19)28(29)30)27-15-11-25(2)12-16-27/h3-6H,7-16H2,1-2H3,(H,22,23)
InChIKeyWPUUMAFWTSPTEJ-UHFFFAOYSA-N
MW413.53 g/mol
LogP1.55
Rot. Bonds6

About 2-(4-methylpiperazin-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine

2-(4-methylpiperazin-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine (PubChem CID 89493370) has the molecular formula C21H31N7O2 and a molecular weight of 413.53 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine
PubChem CID89493370
Molecular FormulaC21H31N7O2
Molecular Weight413.53 g/mol
Exact Mass413.25
IUPAC Name2-(4-methylpiperazin-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine
SMILESCN1CCN(CCNc2c([N+](=O)[O-])c(N3CCN(C)CC3)nc3ccccc23)CC1
InChIInChI=1S/C21H31N7O2/c1-24-9-13-26(14-10-24)8-7-22-19-17-5-3-4-6-18(17)23-21(20(19)28(29)30)27-15-11-25(2)12-16-27/h3-6H,7-16H2,1-2H3,(H,22,23)
InChIKeyWPUUMAFWTSPTEJ-UHFFFAOYSA-N
XLogP1.55
TPSA81.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2-(4-methylpiperazin-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine (CID 89493370) is 2-(4-methylpiperazin-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine is CN1CCN(CCNc2c([N+](=O)[O-])c(N3CCN(C)CC3)nc3ccccc23)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine?
The InChIKey is WPUUMAFWTSPTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O2/c1-24-9-13-26(14-10-24)8-7-22-19-17-5-3-4-6-18(17)23-21(20(19)28(29)30)27-15-11-25(2)12-16-27/h3-6H,7-16H2,1-2H3,(H,22,23).
What are the key properties of 2-(4-methylpiperazin-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine?
2-(4-methylpiperazin-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine has a molecular weight of 413.53 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine is sourced from PubChem (CID 89493370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).