[2-cyano-2-[(2S,3S,4R)-5-cyano-2-cyclopropyl-2-hydroxy-4-(2-methoxyphenyl)-3-(4-methylpyridin-1-ium-1-yl)-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide

C25H23N5O2 — CID 98155539

IUPAC[2-cyano-2-[(2S,3S,4R)-5-cyano-2-cyclopropyl-2-hydroxy-4-(2-methoxyphenyl)-3-(4-methylpyridin-1-ium-1-yl)-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide
SMILESCOc1ccccc1[C@H]1C(C#N)=C(C(=C=[N-])C#N)N[C@](O)(C2CC2)[C@H]1[n+]1ccc(C)cc1
InChIInChI=1S/C25H23N5O2/c1-16-9-11-30(12-10-16)24-22(19-5-3-4-6-21(19)32-2)20(15-28)23(17(13-26)14-27)29-25(24,31)18-7-8-18/h3-6,9-12,18,22,24,29,31H,7-8H2,1-2H3/t22-,24-,25-/m0/s1
InChIKeyRPIBSEOCTLNUGI-HVCNVCAESA-N
MW425.49 g/mol
LogP2.78
Rot. Bonds5

About [2-cyano-2-[(2S,3S,4R)-5-cyano-2-cyclopropyl-2-hydroxy-4-(2-methoxyphenyl)-3-(4-methylpyridin-1-ium-1-yl)-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide

[2-cyano-2-[(2S,3S,4R)-5-cyano-2-cyclopropyl-2-hydroxy-4-(2-methoxyphenyl)-3-(4-methylpyridin-1-ium-1-yl)-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide (PubChem CID 98155539) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is [2-cyano-2-[(2S,3S,4R)-5-cyano-2-cyclopropyl-2-hydroxy-4-(2-methoxyphenyl)-3-(4-methylpyridin-1-ium-1-yl)-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide.

Molecular Properties

Compound Name[2-cyano-2-[(2S,3S,4R)-5-cyano-2-cyclopropyl-2-hydroxy-4-(2-methoxyphenyl)-3-(4-methylpyridin-1-ium-1-yl)-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide
PubChem CID98155539
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC Name[2-cyano-2-[(2S,3S,4R)-5-cyano-2-cyclopropyl-2-hydroxy-4-(2-methoxyphenyl)-3-(4-methylpyridin-1-ium-1-yl)-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide
SMILESCOc1ccccc1[C@H]1C(C#N)=C(C(=C=[N-])C#N)N[C@](O)(C2CC2)[C@H]1[n+]1ccc(C)cc1
InChIInChI=1S/C25H23N5O2/c1-16-9-11-30(12-10-16)24-22(19-5-3-4-6-21(19)32-2)20(15-28)23(17(13-26)14-27)29-25(24,31)18-7-8-18/h3-6,9-12,18,22,24,29,31H,7-8H2,1-2H3/t22-,24-,25-/m0/s1
InChIKeyRPIBSEOCTLNUGI-HVCNVCAESA-N
XLogP2.78
TPSA115.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [2-cyano-2-[(2S,3S,4R)-5-cyano-2-cyclopropyl-2-hydroxy-4-(2-methoxyphenyl)-3-(4-methylpyridin-1-ium-1-yl)-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide with MolForge

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Related Compounds

[2-[(2R,3R,4R)-4-(4-bromophenyl)-5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-3,4-dihydro-1H-pyridin-6-yl]-2-cyanoethenylidene]azanide
CID 99975099
(2S,3S,4R)-4-(4-bromophenyl)-2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 1043525
(2R,3S,4R)-6-(1-cyano-2-iminoethenyl)-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 99720935
2-[5-cyano-2-cyclopropyl-4-(2-fluorophenyl)-2-hydroxy-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile
CID 126456676
(2S,3R,4R)-6-(1-cyano-2-iminoethenyl)-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 98044672
methyl (3R,4R)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1253812
methyl (3S,4R)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1253814
(2R,3R,4R)-6-(1-cyano-2-iminoethenyl)-2-hydroxy-3-(3-methylpyridin-1-ium-1-yl)-2-phenyl-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 99721259
(5R)-5-(2-methoxyphenyl)imidazolidine-2,4-dione
CID 94255380
[2-cyano-2-[(4R)-5-cyano-3-ethoxycarbonyl-2-methyl-4-phenyl-3,4-dihydropyridin-6-yl]ethenylidene]azanide
CID 7308437
(2S,3S,4R)-4-(4-fluorophenyl)-2-hydroxy-2-(4-methylphenyl)-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 1243407
(3R,4R)-4-(2-methoxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile
CID 700735

Frequently Asked Questions

What is the IUPAC name of [2-cyano-2-[(2S,3S,4R)-5-cyano-2-cyclopropyl-2-hydroxy-4-(2-methoxyphenyl)-3-(4-methylpyridin-1-ium-1-yl)-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide?
The IUPAC name of [2-cyano-2-[(2S,3S,4R)-5-cyano-2-cyclopropyl-2-hydroxy-4-(2-methoxyphenyl)-3-(4-methylpyridin-1-ium-1-yl)-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide (CID 98155539) is [2-cyano-2-[(2S,3S,4R)-5-cyano-2-cyclopropyl-2-hydroxy-4-(2-methoxyphenyl)-3-(4-methylpyridin-1-ium-1-yl)-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide.
What is the SMILES notation for [2-cyano-2-[(2S,3S,4R)-5-cyano-2-cyclopropyl-2-hydroxy-4-(2-methoxyphenyl)-3-(4-methylpyridin-1-ium-1-yl)-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide?
The canonical SMILES for [2-cyano-2-[(2S,3S,4R)-5-cyano-2-cyclopropyl-2-hydroxy-4-(2-methoxyphenyl)-3-(4-methylpyridin-1-ium-1-yl)-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide is COc1ccccc1[C@H]1C(C#N)=C(C(=C=[N-])C#N)N[C@](O)(C2CC2)[C@H]1[n+]1ccc(C)cc1.
What is the InChIKey of [2-cyano-2-[(2S,3S,4R)-5-cyano-2-cyclopropyl-2-hydroxy-4-(2-methoxyphenyl)-3-(4-methylpyridin-1-ium-1-yl)-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide?
The InChIKey is RPIBSEOCTLNUGI-HVCNVCAESA-N. The full InChI is InChI=1S/C25H23N5O2/c1-16-9-11-30(12-10-16)24-22(19-5-3-4-6-21(19)32-2)20(15-28)23(17(13-26)14-27)29-25(24,31)18-7-8-18/h3-6,9-12,18,22,24,29,31H,7-8H2,1-2H3/t22-,24-,25-/m0/s1.
What are the key properties of [2-cyano-2-[(2S,3S,4R)-5-cyano-2-cyclopropyl-2-hydroxy-4-(2-methoxyphenyl)-3-(4-methylpyridin-1-ium-1-yl)-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide?
[2-cyano-2-[(2S,3S,4R)-5-cyano-2-cyclopropyl-2-hydroxy-4-(2-methoxyphenyl)-3-(4-methylpyridin-1-ium-1-yl)-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide has a molecular weight of 425.49 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-2-[(2S,3S,4R)-5-cyano-2-cyclopropyl-2-hydroxy-4-(2-methoxyphenyl)-3-(4-methylpyridin-1-ium-1-yl)-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide is sourced from PubChem (CID 98155539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).