pyridin-4-ylmethyl (4S)-4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate

C20H17N5O5 — CID 134105925

IUPACpyridin-4-ylmethyl (4S)-4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C(=O)OCc2ccncc2)[C@H](c2cccc3nonc23)C([N+](=O)[O-])=C(C)N1
InChIInChI=1S/C20H17N5O5/c1-11-16(20(26)29-10-13-6-8-21-9-7-13)17(19(25(27)28)12(2)22-11)14-4-3-5-15-18(14)24-30-23-15/h3-9,17,22H,10H2,1-2H3/t17-/m0/s1
InChIKeyIQAGBBZPAPLXPM-KRWDZBQOSA-N
MW407.39 g/mol
LogP2.83
Rot. Bonds5

About pyridin-4-ylmethyl (4S)-4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate

pyridin-4-ylmethyl (4S)-4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate (PubChem CID 134105925) has the molecular formula C20H17N5O5 and a molecular weight of 407.39 g/mol. Its IUPAC name is pyridin-4-ylmethyl (4S)-4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namepyridin-4-ylmethyl (4S)-4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
PubChem CID134105925
Molecular FormulaC20H17N5O5
Molecular Weight407.39 g/mol
Exact Mass407.12
IUPAC Namepyridin-4-ylmethyl (4S)-4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C(=O)OCc2ccncc2)[C@H](c2cccc3nonc23)C([N+](=O)[O-])=C(C)N1
InChIInChI=1S/C20H17N5O5/c1-11-16(20(26)29-10-13-6-8-21-9-7-13)17(19(25(27)28)12(2)22-11)14-4-3-5-15-18(14)24-30-23-15/h3-9,17,22H,10H2,1-2H3/t17-/m0/s1
InChIKeyIQAGBBZPAPLXPM-KRWDZBQOSA-N
XLogP2.83
TPSA133.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

ethyl 2,6-dimethyl-5-nitro-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate
CID 10614372
diethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70470918
2-methoxyethyl 2,6-dimethyl-5-nitro-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate
CID 10544615
dimethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88690506
dimethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70470963
[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
CID 14230413
ethyl 4-(2-benzoyloxy-3-methoxyphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
CID 21291459
propan-2-yl 2,6-dimethyl-5-nitro-4-(2-phenylquinolin-8-yl)-1,4-dihydropyridine-3-carboxylate
CID 15170353
bis(3-pyridin-4-ylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 25140142
[1-ethoxy-1-oxo-2-(sulfanylmethyl)butan-2-yl] 2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
CID 88658983
methyl 4-(2-benzylsulfanylphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
CID 13121190
2-[2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-(sulfanylmethyl)butanoic acid
CID 88658585

Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethyl (4S)-4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of pyridin-4-ylmethyl (4S)-4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate (CID 134105925) is pyridin-4-ylmethyl (4S)-4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for pyridin-4-ylmethyl (4S)-4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for pyridin-4-ylmethyl (4S)-4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate is CC1=C(C(=O)OCc2ccncc2)[C@H](c2cccc3nonc23)C([N+](=O)[O-])=C(C)N1.
What is the InChIKey of pyridin-4-ylmethyl (4S)-4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate?
The InChIKey is IQAGBBZPAPLXPM-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H17N5O5/c1-11-16(20(26)29-10-13-6-8-21-9-7-13)17(19(25(27)28)12(2)22-11)14-4-3-5-15-18(14)24-30-23-15/h3-9,17,22H,10H2,1-2H3/t17-/m0/s1.
What are the key properties of pyridin-4-ylmethyl (4S)-4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate?
pyridin-4-ylmethyl (4S)-4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate has a molecular weight of 407.39 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-ylmethyl (4S)-4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 134105925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).