2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile

C24H22N5O+ — CID 75748512

IUPAC2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile
SMILESCc1cccc[n+]1C1C(c2ccccc2)C(C#N)=C(C(C#N)C#N)NC1(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/h2-9,12,18-19,21,23,28,30H,10-11H2,1H3/q+1
InChIKeyGUBMGVIXWKVLRC-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.75
Rot. Bonds4

About 2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile

2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile (PubChem CID 75748512) has the molecular formula C24H22N5O+ and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile.

Molecular Properties

Compound Name2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile
PubChem CID75748512
Molecular FormulaC24H22N5O+
Molecular Weight396.47 g/mol
Exact Mass396.18
IUPAC Name2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile
SMILESCc1cccc[n+]1C1C(c2ccccc2)C(C#N)=C(C(C#N)C#N)NC1(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/h2-9,12,18-19,21,23,28,30H,10-11H2,1H3/q+1
InChIKeyGUBMGVIXWKVLRC-UHFFFAOYSA-N
XLogP2.75
TPSA107.51 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 ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-cyano-2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide
CID 5022456
[2-cyano-2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide
CID 3276373
3-Cyano-6-cyclopropyl-6-hydroxy-5-(3-methylpyridinium-1-yl)-4-(4-nitrophenyl)-1,4,5,6-tetrahydropyridine-2-thiolate
CID 3366540
2-cyclopropyl-2-hydroxy-6-mercapto-3-(3-methyl-1-pyridin-1-iumyl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 3366541
4-(2-fluorophenyl)-2-hydroxy-2-phenyl-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 3979193
[2-cyano-2-[5-cyano-2-cyclopropyl-4-(2-fluorophenyl)-2-hydroxy-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide
CID 5059230
(2R)-2-phenyl-2-[[(1R)-1-pyridin-2-ylbut-3-enyl]amino]ethanol
CID 11277194
(2S)-2-phenyl-2-[[(1S)-1-pyridin-2-ylbut-3-enyl]amino]ethanol
CID 44423550
2-Methyl-4-[4-({methyl[1-(2-pyridinyl)ethyl]amino}methyl)phenyl]-2-butanol
CID 70756428
2-[5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile
CID 74556696
3-Cyclohexyl-3-[(5-methyl-2-pyridinyl)methylamino]propan-1-ol
CID 84595291
2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 3542836

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile?
The IUPAC name of 2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile (CID 75748512) is 2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile.
What is the SMILES notation for 2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile?
The canonical SMILES for 2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile is Cc1cccc[n+]1C1C(c2ccccc2)C(C#N)=C(C(C#N)C#N)NC1(O)C1CC1.
What is the InChIKey of 2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile?
The InChIKey is GUBMGVIXWKVLRC-UHFFFAOYSA-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/h2-9,12,18-19,21,23,28,30H,10-11H2,1H3/q+1.
What are the key properties of 2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile?
2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile has a molecular weight of 396.47 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile is sourced from PubChem (CID 75748512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).