1-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxamide

C22H25N5O4 — CID 78897377

IUPAC1-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxamide
SMILESNC(=O)c1cccc2c1CCCN2CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H25N5O4/c23-22(29)17-5-3-9-18-16(17)6-4-10-26(18)15-21(28)25-13-11-24(12-14-25)19-7-1-2-8-20(19)27(30)31/h1-3,5,7-9H,4,6,10-15H2,(H2,23,29)
InChIKeyWZNPYLYIFMVBIL-UHFFFAOYSA-N
MW423.47 g/mol
LogP1.80
Rot. Bonds5

About 1-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxamide

1-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxamide (PubChem CID 78897377) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 1-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxamide.

Molecular Properties

Compound Name1-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxamide
PubChem CID78897377
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name1-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxamide
SMILESNC(=O)c1cccc2c1CCCN2CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H25N5O4/c23-22(29)17-5-3-9-18-16(17)6-4-10-26(18)15-21(28)25-13-11-24(12-14-25)19-7-1-2-8-20(19)27(30)31/h1-3,5,7-9H,4,6,10-15H2,(H2,23,29)
InChIKeyWZNPYLYIFMVBIL-UHFFFAOYSA-N
XLogP1.80
TPSA113.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.80
H-Bond Donors ≤ 51
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

2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzamide
CID 55413269
1-[2-(azetidin-1-yl)-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 60839962
1-(5-methylsulfanyl-2-nitrobenzoyl)-3,4-dihydro-2H-quinoline-5-carboxamide
CID 78884446
2-(4-hydroxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 78806226
10-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]acridin-9-one
CID 38505423
1-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 14615409
[4-(aminomethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride
CID 119266930
2-chloro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 27825892
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
CID 55543869
3-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 27826035
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 55437125
2-(2-chlorophenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825019

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxamide?
The IUPAC name of 1-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxamide (CID 78897377) is 1-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxamide.
What is the SMILES notation for 1-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxamide?
The canonical SMILES for 1-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxamide is NC(=O)c1cccc2c1CCCN2CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxamide?
The InChIKey is WZNPYLYIFMVBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c23-22(29)17-5-3-9-18-16(17)6-4-10-26(18)15-21(28)25-13-11-24(12-14-25)19-7-1-2-8-20(19)27(30)31/h1-3,5,7-9H,4,6,10-15H2,(H2,23,29).
What are the key properties of 1-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxamide?
1-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxamide has a molecular weight of 423.47 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxamide is sourced from PubChem (CID 78897377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).