5-phenylpentyl (5Z)-5-[hydroxy(methoxy)methylidene]-2-methyl-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyridine-3-carboxylate

C26H28N2O7 — CID 21242872

IUPAC5-phenylpentyl (5Z)-5-[hydroxy(methoxy)methylidene]-2-methyl-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyridine-3-carboxylate
SMILESCO/C(O)=C1\C(=O)NC(C)=C(C(=O)OCCCCCc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H28N2O7/c1-17-21(26(31)35-15-8-4-7-12-18-10-5-3-6-11-18)22(23(24(29)27-17)25(30)34-2)19-13-9-14-20(16-19)28(32)33/h3,5-6,9-11,13-14,16,22,30H,4,7-8,12,15H2,1-2H3,(H,27,29)/b25-23-
InChIKeyAPYQDFNPPGMHSG-BZZOAKBMSA-N
MW480.52 g/mol
LogP4.45
Rot. Bonds10

About 5-phenylpentyl (5Z)-5-[hydroxy(methoxy)methylidene]-2-methyl-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyridine-3-carboxylate

5-phenylpentyl (5Z)-5-[hydroxy(methoxy)methylidene]-2-methyl-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyridine-3-carboxylate (PubChem CID 21242872) has the molecular formula C26H28N2O7 and a molecular weight of 480.52 g/mol. Its IUPAC name is 5-phenylpentyl (5Z)-5-[hydroxy(methoxy)methylidene]-2-methyl-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name5-phenylpentyl (5Z)-5-[hydroxy(methoxy)methylidene]-2-methyl-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyridine-3-carboxylate
PubChem CID21242872
Molecular FormulaC26H28N2O7
Molecular Weight480.52 g/mol
Exact Mass480.19
IUPAC Name5-phenylpentyl (5Z)-5-[hydroxy(methoxy)methylidene]-2-methyl-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyridine-3-carboxylate
SMILESCO/C(O)=C1\C(=O)NC(C)=C(C(=O)OCCCCCc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H28N2O7/c1-17-21(26(31)35-15-8-4-7-12-18-10-5-3-6-11-18)22(23(24(29)27-17)25(30)34-2)19-13-9-14-20(16-19)28(32)33/h3,5-6,9-11,13-14,16,22,30H,4,7-8,12,15H2,1-2H3,(H,27,29)/b25-23-
InChIKeyAPYQDFNPPGMHSG-BZZOAKBMSA-N
XLogP4.45
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis(3-pyridin-4-ylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 25140142
1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl 5-[hydroxy(methoxy)methylidene]-2-methyl-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyridine-3-carboxylate
CID 70042182
5-O-benzyl 3-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 13318041
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
3-O-methyl 5-O-(2-nitrooxyethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139053925
bis(3-pyridin-2-ylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 25140294
bis[2-(4-hydroxyphenyl)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70413045
5-O-[2-(dibenzylamino)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 171390228
2-methoxyethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyridine-3-carboxylate
CID 98392056
2-phenylethyl (4S,7R)-2-methyl-4-(3-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1361693
5-O-[3-[benzyl(2-phenylsulfanylethyl)amino]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 154479407
3-O-methyl 5-O-(4-piperazin-1-ylbutyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 58400432

Frequently Asked Questions

What is the IUPAC name of 5-phenylpentyl (5Z)-5-[hydroxy(methoxy)methylidene]-2-methyl-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of 5-phenylpentyl (5Z)-5-[hydroxy(methoxy)methylidene]-2-methyl-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyridine-3-carboxylate (CID 21242872) is 5-phenylpentyl (5Z)-5-[hydroxy(methoxy)methylidene]-2-methyl-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for 5-phenylpentyl (5Z)-5-[hydroxy(methoxy)methylidene]-2-methyl-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for 5-phenylpentyl (5Z)-5-[hydroxy(methoxy)methylidene]-2-methyl-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyridine-3-carboxylate is CO/C(O)=C1\C(=O)NC(C)=C(C(=O)OCCCCCc2ccccc2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-phenylpentyl (5Z)-5-[hydroxy(methoxy)methylidene]-2-methyl-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyridine-3-carboxylate?
The InChIKey is APYQDFNPPGMHSG-BZZOAKBMSA-N. The full InChI is InChI=1S/C26H28N2O7/c1-17-21(26(31)35-15-8-4-7-12-18-10-5-3-6-11-18)22(23(24(29)27-17)25(30)34-2)19-13-9-14-20(16-19)28(32)33/h3,5-6,9-11,13-14,16,22,30H,4,7-8,12,15H2,1-2H3,(H,27,29)/b25-23-.
What are the key properties of 5-phenylpentyl (5Z)-5-[hydroxy(methoxy)methylidene]-2-methyl-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyridine-3-carboxylate?
5-phenylpentyl (5Z)-5-[hydroxy(methoxy)methylidene]-2-methyl-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyridine-3-carboxylate has a molecular weight of 480.52 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylpentyl (5Z)-5-[hydroxy(methoxy)methylidene]-2-methyl-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 21242872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).