4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-3-nitroquinolin-2-one

C22H21ClN4O4 — CID 23543823

IUPAC4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-3-nitroquinolin-2-one
SMILESCc1ccc2c(c1)c(N1CCN(C(=O)c3ccc(Cl)cc3)CC1)c([N+](=O)[O-])c(=O)n2C
InChIInChI=1S/C22H21ClN4O4/c1-14-3-8-18-17(13-14)19(20(27(30)31)22(29)24(18)2)25-9-11-26(12-10-25)21(28)15-4-6-16(23)7-5-15/h3-8,13H,9-12H2,1-2H3
InChIKeyKBZXAWSYOGYYIE-UHFFFAOYSA-N
MW440.89 g/mol
LogP3.37
Rot. Bonds3

About 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-3-nitroquinolin-2-one

4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-3-nitroquinolin-2-one (PubChem CID 23543823) has the molecular formula C22H21ClN4O4 and a molecular weight of 440.89 g/mol. Its IUPAC name is 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-3-nitroquinolin-2-one.

Molecular Properties

Compound Name4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-3-nitroquinolin-2-one
PubChem CID23543823
Molecular FormulaC22H21ClN4O4
Molecular Weight440.89 g/mol
Exact Mass440.13
IUPAC Name4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-3-nitroquinolin-2-one
SMILESCc1ccc2c(c1)c(N1CCN(C(=O)c3ccc(Cl)cc3)CC1)c([N+](=O)[O-])c(=O)n2C
InChIInChI=1S/C22H21ClN4O4/c1-14-3-8-18-17(13-14)19(20(27(30)31)22(29)24(18)2)25-9-11-26(12-10-25)21(28)15-4-6-16(23)7-5-15/h3-8,13H,9-12H2,1-2H3
InChIKeyKBZXAWSYOGYYIE-UHFFFAOYSA-N
XLogP3.37
TPSA88.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 53.37
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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Related Compounds

azane;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;chloromethane
CID 161362811
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
4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one
CID 23543816
1-benzyl-6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one
CID 23543755
4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-3-nitroquinolin-2-one
CID 23543810
4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-6-methyl-3-nitroquinolin-2-one
CID 159368483
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
1-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-3-nitroquinolin-2-one
CID 23543752
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-[2-(dimethylamino)ethyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methyl-3-nitroquinolin-2-one;1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methyl-3-nitroquinolin-2-one;1-[(4-fluorophenyl)methyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methyl-3-nitroquinolin-2-one
CID 158533962
1-benzyl-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;ethyl 1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;4-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one
CID 158419482

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-3-nitroquinolin-2-one?
The IUPAC name of 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-3-nitroquinolin-2-one (CID 23543823) is 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-3-nitroquinolin-2-one.
What is the SMILES notation for 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-3-nitroquinolin-2-one?
The canonical SMILES for 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-3-nitroquinolin-2-one is Cc1ccc2c(c1)c(N1CCN(C(=O)c3ccc(Cl)cc3)CC1)c([N+](=O)[O-])c(=O)n2C.
What is the InChIKey of 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-3-nitroquinolin-2-one?
The InChIKey is KBZXAWSYOGYYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O4/c1-14-3-8-18-17(13-14)19(20(27(30)31)22(29)24(18)2)25-9-11-26(12-10-25)21(28)15-4-6-16(23)7-5-15/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-3-nitroquinolin-2-one?
4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-3-nitroquinolin-2-one has a molecular weight of 440.89 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-3-nitroquinolin-2-one is sourced from PubChem (CID 23543823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).