1-methyl-3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one

C20H19N5O4 — CID 23543785

IUPAC1-methyl-3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one
SMILESCn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3cccnc3)CC2)c2ccccc21
InChIInChI=1S/C20H19N5O4/c1-22-16-7-3-2-6-15(16)17(18(20(22)27)25(28)29)23-9-11-24(12-10-23)19(26)14-5-4-8-21-13-14/h2-8,13H,9-12H2,1H3
InChIKeyKHNQLKSIFUTPCS-UHFFFAOYSA-N
MW393.40 g/mol
LogP1.80
Rot. Bonds3

About 1-methyl-3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one

1-methyl-3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one (PubChem CID 23543785) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is 1-methyl-3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one.

Molecular Properties

Compound Name1-methyl-3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one
PubChem CID23543785
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Name1-methyl-3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one
SMILESCn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3cccnc3)CC2)c2ccccc21
InChIInChI=1S/C20H19N5O4/c1-22-16-7-3-2-6-15(16)17(18(20(22)27)25(28)29)23-9-11-24(12-10-23)19(26)14-5-4-8-21-13-14/h2-8,13H,9-12H2,1H3
InChIKeyKHNQLKSIFUTPCS-UHFFFAOYSA-N
XLogP1.80
TPSA101.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one
CID 23543816
azane;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;chloromethane
CID 161362811
1,3,6-trimethyl-5-[4-(pyridine-3-carbonyl)piperazin-1-yl]pyrimidine-2,4-dione
CID 20932958
4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-3-nitroquinolin-2-one
CID 23543823
1-methyl-3-methylsulfonyl-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinolin-2-one
CID 23543771
1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one
CID 23543745
1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;methane
CID 161319134
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-methyl-3-nitroquinolin-2-one
CID 7724159
1,3-dimethyl-6-[4-(pyridine-3-carbonyl)piperazin-1-yl]pyrimidine-2,4-dione
CID 53107470
4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2-phenylethyl)quinolin-2-one
CID 23543846
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-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-1-methyl-3-nitroquinolin-2-one
CID 7157876

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one?
The IUPAC name of 1-methyl-3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one (CID 23543785) is 1-methyl-3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one.
What is the SMILES notation for 1-methyl-3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one?
The canonical SMILES for 1-methyl-3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one is Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3cccnc3)CC2)c2ccccc21.
What is the InChIKey of 1-methyl-3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one?
The InChIKey is KHNQLKSIFUTPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4/c1-22-16-7-3-2-6-15(16)17(18(20(22)27)25(28)29)23-9-11-24(12-10-23)19(26)14-5-4-8-21-13-14/h2-8,13H,9-12H2,1H3.
What are the key properties of 1-methyl-3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one?
1-methyl-3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one has a molecular weight of 393.40 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one is sourced from PubChem (CID 23543785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).