methyl 5-cyano-6-(dimethylamino)-2-hydroxy-2-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3-carboxylate

C17H20N4O5 — CID 134876100

IUPACmethyl 5-cyano-6-(dimethylamino)-2-hydroxy-2-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)C1C(c2cccc([N+](=O)[O-])c2)C(C#N)=C(N(C)C)NC1(C)O
InChIInChI=1S/C17H20N4O5/c1-17(23)14(16(22)26-4)13(12(9-18)15(19-17)20(2)3)10-6-5-7-11(8-10)21(24)25/h5-8,13-14,19,23H,1-4H3
InChIKeyWXNSZWBXQFNRSH-UHFFFAOYSA-N
MW360.37 g/mol
LogP1.08
Rot. Bonds4

About methyl 5-cyano-6-(dimethylamino)-2-hydroxy-2-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3-carboxylate

methyl 5-cyano-6-(dimethylamino)-2-hydroxy-2-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 134876100) has the molecular formula C17H20N4O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is methyl 5-cyano-6-(dimethylamino)-2-hydroxy-2-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-6-(dimethylamino)-2-hydroxy-2-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID134876100
Molecular FormulaC17H20N4O5
Molecular Weight360.37 g/mol
Exact Mass360.14
IUPAC Namemethyl 5-cyano-6-(dimethylamino)-2-hydroxy-2-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)C1C(c2cccc([N+](=O)[O-])c2)C(C#N)=C(N(C)C)NC1(C)O
InChIInChI=1S/C17H20N4O5/c1-17(23)14(16(22)26-4)13(12(9-18)15(19-17)20(2)3)10-6-5-7-11(8-10)21(24)25/h5-8,13-14,19,23H,1-4H3
InChIKeyWXNSZWBXQFNRSH-UHFFFAOYSA-N
XLogP1.08
TPSA128.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 5-cyano-6-(dimethylamino)-2-hydroxy-2-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3-carboxylate with MolForge

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Related Compounds

dimethyl (1S,2R)-4-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohexa-3,5-diene-1,3-dicarboxylate
CID 54683855
dimethyl 1-methyl-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
CID 15033949
(3S,4S)-5-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile
CID 744487
(4R)-3-acetyl-6-benzylsulfanyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile
CID 7458878
2-hydroxyethyl (4S)-5-cyano-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 94842388
2-[[(4R)-3-acetyl-5-cyano-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]sulfanyl]acetamide
CID 7458714
dimethyl 2-(3-nitrophenyl)cyclobutane-1,1-dicarboxylate
CID 139350699
2-cyanoethyl (4R)-5-cyano-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 94842387
2-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylic acid
CID 175060204
methyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridazin-4-yl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 67850745
5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-2-[2-(2-phenylethylamino)ethyl]-3,4-dihydro-1H-pyridine-3-carboxylic acid
CID 67900290
3-O-methyl 5-O-propan-2-yl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 87931471

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-6-(dimethylamino)-2-hydroxy-2-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 5-cyano-6-(dimethylamino)-2-hydroxy-2-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3-carboxylate (CID 134876100) is methyl 5-cyano-6-(dimethylamino)-2-hydroxy-2-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-6-(dimethylamino)-2-hydroxy-2-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyano-6-(dimethylamino)-2-hydroxy-2-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)C1C(c2cccc([N+](=O)[O-])c2)C(C#N)=C(N(C)C)NC1(C)O.
What is the InChIKey of methyl 5-cyano-6-(dimethylamino)-2-hydroxy-2-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is WXNSZWBXQFNRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5/c1-17(23)14(16(22)26-4)13(12(9-18)15(19-17)20(2)3)10-6-5-7-11(8-10)21(24)25/h5-8,13-14,19,23H,1-4H3.
What are the key properties of methyl 5-cyano-6-(dimethylamino)-2-hydroxy-2-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3-carboxylate?
methyl 5-cyano-6-(dimethylamino)-2-hydroxy-2-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 360.37 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-6-(dimethylamino)-2-hydroxy-2-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 134876100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).