2-methoxypyridine-4-carbaldehyde;(NE)-N-[(2-methoxy-4-pyridinyl)methylidene]hydroxylamine;(3S)-3-[2-[3-(2-methoxy-4-pyridinyl)-1,2-oxazol-5-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile;methyl 3-(2-methoxy-4-pyridinyl)-1,2-oxazole-5-carboxylate

C41H41N9O11 — CID 172983410

IUPAC2-methoxypyridine-4-carbaldehyde;(NE)-N-[(2-methoxy-4-pyridinyl)methylidene]hydroxylamine;(3S)-3-[2-[3-(2-methoxy-4-pyridinyl)-1,2-oxazol-5-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile;methyl 3-(2-methoxy-4-pyridinyl)-1,2-oxazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccnc(OC)c2)no1.COc1cc(-c2cc(C(=O)C[C@@H]3CCN(C#N)C3)on2)ccn1.COc1cc(/C=N/O)ccn1.COc1cc(C=O)ccn1
InChIInChI=1S/C16H16N4O3.C11H10N2O4.C7H8N2O2.C7H7NO2/c1-22-16-7-12(2-4-18-16)13-8-15(23-19-13)14(21)6-11-3-5-20(9-11)10-17;1-15-10-5-7(3-4-12-10)8-6-9(17-13-8)11(14)16-2;1-11-7-4-6(5-9-10)2-3-8-7;1-10-7-4-6(5-9)2-3-8-7/h2,4,7-8,11H,3,5-6,9H2,1H3;3-6H,1-2H3;2-5,10H,1H3;2-5H,1H3/b;;9-5+;/t11-;;;/m0.../s1
InChIKeyVITBTWIOPHUIJS-XDJZZEERSA-N
MW835.83 g/mol
LogP5.45
Rot. Bonds12

About 2-methoxypyridine-4-carbaldehyde;(NE)-N-[(2-methoxy-4-pyridinyl)methylidene]hydroxylamine;(3S)-3-[2-[3-(2-methoxy-4-pyridinyl)-1,2-oxazol-5-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile;methyl 3-(2-methoxy-4-pyridinyl)-1,2-oxazole-5-carboxylate

2-methoxypyridine-4-carbaldehyde;(NE)-N-[(2-methoxy-4-pyridinyl)methylidene]hydroxylamine;(3S)-3-[2-[3-(2-methoxy-4-pyridinyl)-1,2-oxazol-5-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile;methyl 3-(2-methoxy-4-pyridinyl)-1,2-oxazole-5-carboxylate (PubChem CID 172983410) has the molecular formula C41H41N9O11 and a molecular weight of 835.83 g/mol. Its IUPAC name is 2-methoxypyridine-4-carbaldehyde;(NE)-N-[(2-methoxy-4-pyridinyl)methylidene]hydroxylamine;(3S)-3-[2-[3-(2-methoxy-4-pyridinyl)-1,2-oxazol-5-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile;methyl 3-(2-methoxy-4-pyridinyl)-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name2-methoxypyridine-4-carbaldehyde;(NE)-N-[(2-methoxy-4-pyridinyl)methylidene]hydroxylamine;(3S)-3-[2-[3-(2-methoxy-4-pyridinyl)-1,2-oxazol-5-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile;methyl 3-(2-methoxy-4-pyridinyl)-1,2-oxazole-5-carboxylate
PubChem CID172983410
Molecular FormulaC41H41N9O11
Molecular Weight835.83 g/mol
Exact Mass835.29
IUPAC Name2-methoxypyridine-4-carbaldehyde;(NE)-N-[(2-methoxy-4-pyridinyl)methylidene]hydroxylamine;(3S)-3-[2-[3-(2-methoxy-4-pyridinyl)-1,2-oxazol-5-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile;methyl 3-(2-methoxy-4-pyridinyl)-1,2-oxazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccnc(OC)c2)no1.COc1cc(-c2cc(C(=O)C[C@@H]3CCN(C#N)C3)on2)ccn1.COc1cc(/C=N/O)ccn1.COc1cc(C=O)ccn1
InChIInChI=1S/C16H16N4O3.C11H10N2O4.C7H8N2O2.C7H7NO2/c1-22-16-7-12(2-4-18-16)13-8-15(23-19-13)14(21)6-11-3-5-20(9-11)10-17;1-15-10-5-7(3-4-12-10)8-6-9(17-13-8)11(14)16-2;1-11-7-4-6(5-9-10)2-3-8-7;1-10-7-4-6(5-9)2-3-8-7/h2,4,7-8,11H,3,5-6,9H2,1H3;3-6H,1-2H3;2-5,10H,1H3;2-5H,1H3/b;;9-5+;/t11-;;;/m0.../s1
InChIKeyVITBTWIOPHUIJS-XDJZZEERSA-N
XLogP5.45
TPSA260.60 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.83
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxypyridine-4-carbaldehyde;(NE)-N-[(2-methoxy-4-pyridinyl)methylidene]hydroxylamine;(3S)-3-[2-[3-(2-methoxy-4-pyridinyl)-1,2-oxazol-5-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile;methyl 3-(2-methoxy-4-pyridinyl)-1,2-oxazole-5-carboxylate?
The IUPAC name of 2-methoxypyridine-4-carbaldehyde;(NE)-N-[(2-methoxy-4-pyridinyl)methylidene]hydroxylamine;(3S)-3-[2-[3-(2-methoxy-4-pyridinyl)-1,2-oxazol-5-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile;methyl 3-(2-methoxy-4-pyridinyl)-1,2-oxazole-5-carboxylate (CID 172983410) is 2-methoxypyridine-4-carbaldehyde;(NE)-N-[(2-methoxy-4-pyridinyl)methylidene]hydroxylamine;(3S)-3-[2-[3-(2-methoxy-4-pyridinyl)-1,2-oxazol-5-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile;methyl 3-(2-methoxy-4-pyridinyl)-1,2-oxazole-5-carboxylate.
What is the SMILES notation for 2-methoxypyridine-4-carbaldehyde;(NE)-N-[(2-methoxy-4-pyridinyl)methylidene]hydroxylamine;(3S)-3-[2-[3-(2-methoxy-4-pyridinyl)-1,2-oxazol-5-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile;methyl 3-(2-methoxy-4-pyridinyl)-1,2-oxazole-5-carboxylate?
The canonical SMILES for 2-methoxypyridine-4-carbaldehyde;(NE)-N-[(2-methoxy-4-pyridinyl)methylidene]hydroxylamine;(3S)-3-[2-[3-(2-methoxy-4-pyridinyl)-1,2-oxazol-5-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile;methyl 3-(2-methoxy-4-pyridinyl)-1,2-oxazole-5-carboxylate is COC(=O)c1cc(-c2ccnc(OC)c2)no1.COc1cc(-c2cc(C(=O)C[C@@H]3CCN(C#N)C3)on2)ccn1.COc1cc(/C=N/O)ccn1.COc1cc(C=O)ccn1.
What is the InChIKey of 2-methoxypyridine-4-carbaldehyde;(NE)-N-[(2-methoxy-4-pyridinyl)methylidene]hydroxylamine;(3S)-3-[2-[3-(2-methoxy-4-pyridinyl)-1,2-oxazol-5-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile;methyl 3-(2-methoxy-4-pyridinyl)-1,2-oxazole-5-carboxylate?
The InChIKey is VITBTWIOPHUIJS-XDJZZEERSA-N. The full InChI is InChI=1S/C16H16N4O3.C11H10N2O4.C7H8N2O2.C7H7NO2/c1-22-16-7-12(2-4-18-16)13-8-15(23-19-13)14(21)6-11-3-5-20(9-11)10-17;1-15-10-5-7(3-4-12-10)8-6-9(17-13-8)11(14)16-2;1-11-7-4-6(5-9-10)2-3-8-7;1-10-7-4-6(5-9)2-3-8-7/h2,4,7-8,11H,3,5-6,9H2,1H3;3-6H,1-2H3;2-5,10H,1H3;2-5H,1H3/b;;9-5+;/t11-;;;/m0.../s1.
What are the key properties of 2-methoxypyridine-4-carbaldehyde;(NE)-N-[(2-methoxy-4-pyridinyl)methylidene]hydroxylamine;(3S)-3-[2-[3-(2-methoxy-4-pyridinyl)-1,2-oxazol-5-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile;methyl 3-(2-methoxy-4-pyridinyl)-1,2-oxazole-5-carboxylate?
2-methoxypyridine-4-carbaldehyde;(NE)-N-[(2-methoxy-4-pyridinyl)methylidene]hydroxylamine;(3S)-3-[2-[3-(2-methoxy-4-pyridinyl)-1,2-oxazol-5-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile;methyl 3-(2-methoxy-4-pyridinyl)-1,2-oxazole-5-carboxylate has a molecular weight of 835.83 g/mol, XLogP of 5.45, 12 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxypyridine-4-carbaldehyde;(NE)-N-[(2-methoxy-4-pyridinyl)methylidene]hydroxylamine;(3S)-3-[2-[3-(2-methoxy-4-pyridinyl)-1,2-oxazol-5-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile;methyl 3-(2-methoxy-4-pyridinyl)-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 172983410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).