(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

C24H21N6O3+ — CID 98044672

IUPAC(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
SMILESCc1cccc[n+]1[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C(C#N)=C(C(=C=N)C#N)N[C@]1(O)C1CC1
InChIInChI=1S/C24H21N6O3/c1-15-4-2-3-11-29(15)23-21(16-5-9-19(10-6-16)30(32)33)20(14-27)22(17(12-25)13-26)28-24(23,31)18-7-8-18/h2-6,9-11,18,21,23,25,28,31H,7-8H2,1H3/q+1/t21-,23-,24+/m1/s1
InChIKeyXYKRUTFELYKHCC-JRFVFWCSSA-N
MW441.47 g/mol
LogP2.69
Rot. Bonds5

About (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

(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 (PubChem CID 98044672) has the molecular formula C24H21N6O3+ and a molecular weight of 441.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98044672
Molecular FormulaC24H21N6O3+
Molecular Weight441.47 g/mol
Exact Mass441.17
IUPAC Name(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
SMILESCc1cccc[n+]1[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C(C#N)=C(C(=C=N)C#N)N[C@]1(O)C1CC1
InChIInChI=1S/C24H21N6O3/c1-15-4-2-3-11-29(15)23-21(16-5-9-19(10-6-16)30(32)33)20(14-27)22(17(12-25)13-26)28-24(23,31)18-7-8-18/h2-6,9-11,18,21,23,25,28,31H,7-8H2,1H3/q+1/t21-,23-,24+/m1/s1
InChIKeyXYKRUTFELYKHCC-JRFVFWCSSA-N
XLogP2.69
TPSA150.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(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
5-cyano-2-cyclopropyl-2-hydroxy-3-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridine-6-thiolate
CID 3366540
5-cyano-2-hydroxy-2-methyl-4-(4-nitrophenyl)-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-6-thiolate
CID 5088701
(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
(3S,4R,5R,6S)-6-cyclopropyl-6-hydroxy-5-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-2-sulfanylidenepiperidine-3-carbonitrile
CID 7206427
(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
2-methyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile
CID 4113692
(2R,3S,4R)-4-(4-chlorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 28958742
6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 11173356
(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
(4R)-3-acetyl-6-benzylsulfanyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile
CID 7458878
2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 2863459

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc[n+]1[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C(C#N)=C(C(=C=N)C#N)N[C@]1(O)C1CC1.
What is the InChIKey of (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?
The InChIKey is XYKRUTFELYKHCC-JRFVFWCSSA-N. The full InChI is InChI=1S/C24H21N6O3/c1-15-4-2-3-11-29(15)23-21(16-5-9-19(10-6-16)30(32)33)20(14-27)22(17(12-25)13-26)28-24(23,31)18-7-8-18/h2-6,9-11,18,21,23,25,28,31H,7-8H2,1H3/q+1/t21-,23-,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 441.47 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98044672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).