azane;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;chloromethane

C22H25Cl2N5O4 — CID 161362811

IUPACazane;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;chloromethane
SMILESCCl.Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2ccccc21.N
InChIInChI=1S/C21H19ClN4O4.CH3Cl.H3N/c1-23-17-5-3-2-4-16(17)18(19(21(23)28)26(29)30)24-10-12-25(13-11-24)20(27)14-6-8-15(22)9-7-14;1-2;/h2-9H,10-13H2,1H3;1H3;1H3
InChIKeySGCWMACOJLZXKD-UHFFFAOYSA-N
MW494.38 g/mol
LogP4.08
Rot. Bonds3

About azane;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;chloromethane

azane;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;chloromethane (PubChem CID 161362811) has the molecular formula C22H25Cl2N5O4 and a molecular weight of 494.38 g/mol. Its IUPAC name is azane;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;chloromethane.

Molecular Properties

Compound Nameazane;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;chloromethane
PubChem CID161362811
Molecular FormulaC22H25Cl2N5O4
Molecular Weight494.38 g/mol
Exact Mass493.13
IUPAC Nameazane;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;chloromethane
SMILESCCl.Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2ccccc21.N
InChIInChI=1S/C21H19ClN4O4.CH3Cl.H3N/c1-23-17-5-3-2-4-16(17)18(19(21(23)28)26(29)30)24-10-12-25(13-11-24)20(27)14-6-8-15(22)9-7-14;1-2;/h2-9H,10-13H2,1H3;1H3;1H3
InChIKeySGCWMACOJLZXKD-UHFFFAOYSA-N
XLogP4.08
TPSA123.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.38
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one
CID 23543816
4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-3-nitroquinolin-2-one
CID 23543823
1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one
CID 23543745
1-methyl-3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one
CID 23543785
4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-3-nitroquinolin-2-one;1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;methane
CID 159786968
1-benzyl-6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one
CID 23543755
1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;methane
CID 161319134
azane;chloromethane;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one
CID 160666698
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-methyl-3-nitroquinolin-2-one
CID 7724159
1-benzyl-6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-3-nitroquinolin-2-one;6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-3-nitroquinolin-2-one
CID 157377203
1-methyl-3-methylsulfonyl-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinolin-2-one
CID 23543771
4-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile
CID 58799197

Frequently Asked Questions

What is the IUPAC name of azane;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;chloromethane?
The IUPAC name of azane;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;chloromethane (CID 161362811) is azane;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;chloromethane.
What is the SMILES notation for azane;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;chloromethane?
The canonical SMILES for azane;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;chloromethane is CCl.Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2ccccc21.N.
What is the InChIKey of azane;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;chloromethane?
The InChIKey is SGCWMACOJLZXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4.CH3Cl.H3N/c1-23-17-5-3-2-4-16(17)18(19(21(23)28)26(29)30)24-10-12-25(13-11-24)20(27)14-6-8-15(22)9-7-14;1-2;/h2-9H,10-13H2,1H3;1H3;1H3.
What are the key properties of azane;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;chloromethane?
azane;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;chloromethane has a molecular weight of 494.38 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azane;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;chloromethane is sourced from PubChem (CID 161362811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).