2-chloro-7-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine;2,4-dichloro-7-methyl-3-nitroquinoline;2-(4-methylpiperazin-1-yl)ethanamine

C34H45Cl3N10O4 — CID 161015772

IUPAC2-chloro-7-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine;2,4-dichloro-7-methyl-3-nitroquinoline;2-(4-methylpiperazin-1-yl)ethanamine
SMILESCN1CCN(CCN)CC1.Cc1ccc2c(Cl)c([N+](=O)[O-])c(Cl)nc2c1.Cc1ccc2c(NCCN3CCN(C)CC3)c([N+](=O)[O-])c(Cl)nc2c1
InChIInChI=1S/C17H22ClN5O2.C10H6Cl2N2O2.C7H17N3/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;1-5-2-3-6-7(4-5)13-10(12)9(8(6)11)14(15)16;1-9-4-6-10(3-2-8)7-5-9/h3-4,11H,5-10H2,1-2H3,(H,19,20);2-4H,1H3;2-8H2,1H3
InChIKeyTXRYIUGRLUAJFL-UHFFFAOYSA-N
MW764.16 g/mol
LogP5.71
Rot. Bonds8

About 2-chloro-7-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine;2,4-dichloro-7-methyl-3-nitroquinoline;2-(4-methylpiperazin-1-yl)ethanamine

2-chloro-7-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine;2,4-dichloro-7-methyl-3-nitroquinoline;2-(4-methylpiperazin-1-yl)ethanamine (PubChem CID 161015772) has the molecular formula C34H45Cl3N10O4 and a molecular weight of 764.16 g/mol. Its IUPAC name is 2-chloro-7-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine;2,4-dichloro-7-methyl-3-nitroquinoline;2-(4-methylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound Name2-chloro-7-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine;2,4-dichloro-7-methyl-3-nitroquinoline;2-(4-methylpiperazin-1-yl)ethanamine
PubChem CID161015772
Molecular FormulaC34H45Cl3N10O4
Molecular Weight764.16 g/mol
Exact Mass762.27
IUPAC Name2-chloro-7-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine;2,4-dichloro-7-methyl-3-nitroquinoline;2-(4-methylpiperazin-1-yl)ethanamine
SMILESCN1CCN(CCN)CC1.Cc1ccc2c(Cl)c([N+](=O)[O-])c(Cl)nc2c1.Cc1ccc2c(NCCN3CCN(C)CC3)c([N+](=O)[O-])c(Cl)nc2c1
InChIInChI=1S/C17H22ClN5O2.C10H6Cl2N2O2.C7H17N3/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;1-5-2-3-6-7(4-5)13-10(12)9(8(6)11)14(15)16;1-9-4-6-10(3-2-8)7-5-9/h3-4,11H,5-10H2,1-2H3,(H,19,20);2-4H,1H3;2-8H2,1H3
InChIKeyTXRYIUGRLUAJFL-UHFFFAOYSA-N
XLogP5.71
TPSA163.07 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.16
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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;2,4-dichloro-7-methyl-3-nitroquinoline;2-(4-methylpiperazin-1-yl)ethanamine?
The IUPAC name of 2-chloro-7-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine;2,4-dichloro-7-methyl-3-nitroquinoline;2-(4-methylpiperazin-1-yl)ethanamine (CID 161015772) is 2-chloro-7-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine;2,4-dichloro-7-methyl-3-nitroquinoline;2-(4-methylpiperazin-1-yl)ethanamine.
What is the SMILES notation for 2-chloro-7-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine;2,4-dichloro-7-methyl-3-nitroquinoline;2-(4-methylpiperazin-1-yl)ethanamine?
The canonical SMILES for 2-chloro-7-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine;2,4-dichloro-7-methyl-3-nitroquinoline;2-(4-methylpiperazin-1-yl)ethanamine is CN1CCN(CCN)CC1.Cc1ccc2c(Cl)c([N+](=O)[O-])c(Cl)nc2c1.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;2,4-dichloro-7-methyl-3-nitroquinoline;2-(4-methylpiperazin-1-yl)ethanamine?
The InChIKey is TXRYIUGRLUAJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O2.C10H6Cl2N2O2.C7H17N3/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;1-5-2-3-6-7(4-5)13-10(12)9(8(6)11)14(15)16;1-9-4-6-10(3-2-8)7-5-9/h3-4,11H,5-10H2,1-2H3,(H,19,20);2-4H,1H3;2-8H2,1H3.
What are the key properties of 2-chloro-7-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine;2,4-dichloro-7-methyl-3-nitroquinoline;2-(4-methylpiperazin-1-yl)ethanamine?
2-chloro-7-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine;2,4-dichloro-7-methyl-3-nitroquinoline;2-(4-methylpiperazin-1-yl)ethanamine has a molecular weight of 764.16 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 12 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;2,4-dichloro-7-methyl-3-nitroquinoline;2-(4-methylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 161015772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).