(3S,4R,5S,6S)-2-(1-cyano-2-iminoethenyl)-6-cyclopropyl-6-hydroxy-5-(2-methylpyridin-1-ium-1-yl)-4-phenyl-4,5-dihydro-3H-pyridine-3-carbonitrile

C24H22N5O+ — CID 7206414

IUPAC(3S,4R,5S,6S)-2-(1-cyano-2-iminoethenyl)-6-cyclopropyl-6-hydroxy-5-(2-methylpyridin-1-ium-1-yl)-4-phenyl-4,5-dihydro-3H-pyridine-3-carbonitrile
SMILESCc1cccc[n+]1[C@H]1[C@@H](c2ccccc2)[C@H](C#N)C(C(=C=N)C#N)=N[C@]1(O)C1CC1
InChIInChI=1S/C24H22N5O/c1-16-7-5-6-12-29(16)23-21(17-8-3-2-4-9-17)20(15-27)22(18(13-25)14-26)28-24(23,30)19-10-11-19/h2-9,12,19-21,23,25,30H,10-11H2,1H3/q+1/t20-,21-,23-,24-/m0/s1
InChIKeyFJCVGSKKWGENGV-WMIMKTLMSA-N
MW396.47 g/mol
LogP3.00
Rot. Bonds4

About (3S,4R,5S,6S)-2-(1-cyano-2-iminoethenyl)-6-cyclopropyl-6-hydroxy-5-(2-methylpyridin-1-ium-1-yl)-4-phenyl-4,5-dihydro-3H-pyridine-3-carbonitrile

(3S,4R,5S,6S)-2-(1-cyano-2-iminoethenyl)-6-cyclopropyl-6-hydroxy-5-(2-methylpyridin-1-ium-1-yl)-4-phenyl-4,5-dihydro-3H-pyridine-3-carbonitrile (PubChem CID 7206414) has the molecular formula C24H22N5O+ and a molecular weight of 396.47 g/mol. Its IUPAC name is (3S,4R,5S,6S)-2-(1-cyano-2-iminoethenyl)-6-cyclopropyl-6-hydroxy-5-(2-methylpyridin-1-ium-1-yl)-4-phenyl-4,5-dihydro-3H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name(3S,4R,5S,6S)-2-(1-cyano-2-iminoethenyl)-6-cyclopropyl-6-hydroxy-5-(2-methylpyridin-1-ium-1-yl)-4-phenyl-4,5-dihydro-3H-pyridine-3-carbonitrile
PubChem CID7206414
Molecular FormulaC24H22N5O+
Molecular Weight396.47 g/mol
Exact Mass396.18
IUPAC Name(3S,4R,5S,6S)-2-(1-cyano-2-iminoethenyl)-6-cyclopropyl-6-hydroxy-5-(2-methylpyridin-1-ium-1-yl)-4-phenyl-4,5-dihydro-3H-pyridine-3-carbonitrile
SMILESCc1cccc[n+]1[C@H]1[C@@H](c2ccccc2)[C@H](C#N)C(C(=C=N)C#N)=N[C@]1(O)C1CC1
InChIInChI=1S/C24H22N5O/c1-16-7-5-6-12-29(16)23-21(17-8-3-2-4-9-17)20(15-27)22(18(13-25)14-26)28-24(23,30)19-10-11-19/h2-9,12,19-21,23,25,30H,10-11H2,1H3/q+1/t20-,21-,23-,24-/m0/s1
InChIKeyFJCVGSKKWGENGV-WMIMKTLMSA-N
XLogP3.00
TPSA107.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.00
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'}

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Related Compounds

(3S,4S,5S,6S)-2-(1-cyano-2-iminoethenyl)-6-cyclopropyl-4-(2-fluorophenyl)-6-hydroxy-5-pyridin-1-ium-1-yl-4,5-dihydro-3H-pyridine-3-carbonitrile
CID 7417965
(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-[(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
(2R,3R,4R)-6-(1-cyano-2-iminoethenyl)-2-hydroxy-2,4-diphenyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 98614124
(3S,4R,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidine-3-carbonitrile
CID 7784172
2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile chloride
CID 90483158
(3aR,6aR)-6-phenyl-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrol-6a-ol
CID 142546410
2-oxo-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-3-carbonitrile
CID 78088885
(3S,4R,5R)-4-(4-methylphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile
CID 11881350
(3R,5R)-2-amino-3-hydroxy-3-(4-methylphenyl)-5-phenylcyclopentene-1-carbonitrile
CID 10851061
1-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)-3-phenylcyclopropyl]pyridin-1-ium
CID 20677988
(4R)-2-amino-4-(2-chlorophenyl)-6-(1-cyano-2-iminoethenyl)-3,4-dihydropyridine-3,5-dicarbonitrile
CID 7336478

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,6S)-2-(1-cyano-2-iminoethenyl)-6-cyclopropyl-6-hydroxy-5-(2-methylpyridin-1-ium-1-yl)-4-phenyl-4,5-dihydro-3H-pyridine-3-carbonitrile?
The IUPAC name of (3S,4R,5S,6S)-2-(1-cyano-2-iminoethenyl)-6-cyclopropyl-6-hydroxy-5-(2-methylpyridin-1-ium-1-yl)-4-phenyl-4,5-dihydro-3H-pyridine-3-carbonitrile (CID 7206414) is (3S,4R,5S,6S)-2-(1-cyano-2-iminoethenyl)-6-cyclopropyl-6-hydroxy-5-(2-methylpyridin-1-ium-1-yl)-4-phenyl-4,5-dihydro-3H-pyridine-3-carbonitrile.
What is the SMILES notation for (3S,4R,5S,6S)-2-(1-cyano-2-iminoethenyl)-6-cyclopropyl-6-hydroxy-5-(2-methylpyridin-1-ium-1-yl)-4-phenyl-4,5-dihydro-3H-pyridine-3-carbonitrile?
The canonical SMILES for (3S,4R,5S,6S)-2-(1-cyano-2-iminoethenyl)-6-cyclopropyl-6-hydroxy-5-(2-methylpyridin-1-ium-1-yl)-4-phenyl-4,5-dihydro-3H-pyridine-3-carbonitrile is Cc1cccc[n+]1[C@H]1[C@@H](c2ccccc2)[C@H](C#N)C(C(=C=N)C#N)=N[C@]1(O)C1CC1.
What is the InChIKey of (3S,4R,5S,6S)-2-(1-cyano-2-iminoethenyl)-6-cyclopropyl-6-hydroxy-5-(2-methylpyridin-1-ium-1-yl)-4-phenyl-4,5-dihydro-3H-pyridine-3-carbonitrile?
The InChIKey is FJCVGSKKWGENGV-WMIMKTLMSA-N. The full InChI is InChI=1S/C24H22N5O/c1-16-7-5-6-12-29(16)23-21(17-8-3-2-4-9-17)20(15-27)22(18(13-25)14-26)28-24(23,30)19-10-11-19/h2-9,12,19-21,23,25,30H,10-11H2,1H3/q+1/t20-,21-,23-,24-/m0/s1.
What are the key properties of (3S,4R,5S,6S)-2-(1-cyano-2-iminoethenyl)-6-cyclopropyl-6-hydroxy-5-(2-methylpyridin-1-ium-1-yl)-4-phenyl-4,5-dihydro-3H-pyridine-3-carbonitrile?
(3S,4R,5S,6S)-2-(1-cyano-2-iminoethenyl)-6-cyclopropyl-6-hydroxy-5-(2-methylpyridin-1-ium-1-yl)-4-phenyl-4,5-dihydro-3H-pyridine-3-carbonitrile has a molecular weight of 396.47 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S,6S)-2-(1-cyano-2-iminoethenyl)-6-cyclopropyl-6-hydroxy-5-(2-methylpyridin-1-ium-1-yl)-4-phenyl-4,5-dihydro-3H-pyridine-3-carbonitrile is sourced from PubChem (CID 7206414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).