1-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile

C23H21N5O4 — CID 55733151

IUPAC1-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cn(CC(=O)N2CCN(Cc3cccc4ccccc34)CC2)c1=O
InChIInChI=1S/C23H21N5O4/c24-13-19-12-20(28(31)32)15-27(23(19)30)16-22(29)26-10-8-25(9-11-26)14-18-6-3-5-17-4-1-2-7-21(17)18/h1-7,12,15H,8-11,14,16H2
InChIKeyALGIGTWIMOPKJE-UHFFFAOYSA-N
MW431.45 g/mol
LogP2.13
Rot. Bonds5

About 1-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile

1-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile (PubChem CID 55733151) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is 1-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
PubChem CID55733151
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Name1-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cn(CC(=O)N2CCN(Cc3cccc4ccccc34)CC2)c1=O
InChIInChI=1S/C23H21N5O4/c24-13-19-12-20(28(31)32)15-27(23(19)30)16-22(29)26-10-8-25(9-11-26)14-18-6-3-5-17-4-1-2-7-21(17)18/h1-7,12,15H,8-11,14,16H2
InChIKeyALGIGTWIMOPKJE-UHFFFAOYSA-N
XLogP2.13
TPSA112.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.13
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

5-nitro-2-oxo-1-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]pyridine-3-carbonitrile
CID 8632551
1-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyridin-2-one
CID 9397792
2-(2-methoxy-5-nitrophenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone
CID 38897906
1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 8632247
7-fluoro-3-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 39005053
1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 8632437
[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 17145985
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]butan-1-one
CID 60601295
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 8632294
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione
CID 9397565
N-(2-chlorophenyl)-2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)acetamide
CID 8632179
4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitrobenzonitrile
CID 27817412

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile (CID 55733151) is 1-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile is N#Cc1cc([N+](=O)[O-])cn(CC(=O)N2CCN(Cc3cccc4ccccc34)CC2)c1=O.
What is the InChIKey of 1-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The InChIKey is ALGIGTWIMOPKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c24-13-19-12-20(28(31)32)15-27(23(19)30)16-22(29)26-10-8-25(9-11-26)14-18-6-3-5-17-4-1-2-7-21(17)18/h1-7,12,15H,8-11,14,16H2.
What are the key properties of 1-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile?
1-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile has a molecular weight of 431.45 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 55733151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).