2-chloro-7-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine

C17H22ClN5O2 — CID 90362352

IUPAC2-chloro-7-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine
SMILESCc1ccc2c(NCCN3CCN(C)CC3)c([N+](=O)[O-])c(Cl)nc2c1
InChIInChI=1S/C17H22ClN5O2/c1-12-3-4-13-14(11-12)20-17(18)16(23(24)25)15(13)19-5-6-22-9-7-21(2)8-10-22/h3-4,11H,5-10H2,1-2H3,(H,19,20)
InChIKeyKUPSIRDKLQPAAS-UHFFFAOYSA-N
MW363.85 g/mol
LogP2.76
Rot. Bonds5

About 2-chloro-7-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine

2-chloro-7-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine (PubChem CID 90362352) has the molecular formula C17H22ClN5O2 and a molecular weight of 363.85 g/mol. Its IUPAC name is 2-chloro-7-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine.

Molecular Properties

Compound Name2-chloro-7-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine
PubChem CID90362352
Molecular FormulaC17H22ClN5O2
Molecular Weight363.85 g/mol
Exact Mass363.15
IUPAC Name2-chloro-7-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine
SMILESCc1ccc2c(NCCN3CCN(C)CC3)c([N+](=O)[O-])c(Cl)nc2c1
InChIInChI=1S/C17H22ClN5O2/c1-12-3-4-13-14(11-12)20-17(18)16(23(24)25)15(13)19-5-6-22-9-7-21(2)8-10-22/h3-4,11H,5-10H2,1-2H3,(H,19,20)
InChIKeyKUPSIRDKLQPAAS-UHFFFAOYSA-N
XLogP2.76
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-chloro-7-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine?
The IUPAC name of 2-chloro-7-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine (CID 90362352) is 2-chloro-7-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine.
What is the SMILES notation for 2-chloro-7-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine?
The canonical SMILES for 2-chloro-7-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine is Cc1ccc2c(NCCN3CCN(C)CC3)c([N+](=O)[O-])c(Cl)nc2c1.
What is the InChIKey of 2-chloro-7-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine?
The InChIKey is KUPSIRDKLQPAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O2/c1-12-3-4-13-14(11-12)20-17(18)16(23(24)25)15(13)19-5-6-22-9-7-21(2)8-10-22/h3-4,11H,5-10H2,1-2H3,(H,19,20).
What are the key properties of 2-chloro-7-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine?
2-chloro-7-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine has a molecular weight of 363.85 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine is sourced from PubChem (CID 90362352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).