2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-4-pyridin-4-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile

C26H21N4OS+ — CID 3532795

IUPAC2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-4-pyridin-4-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESN#CC1=C(S)NC(O)(c2ccccc2)C([n+]2ccc3ccccc3c2)C1c1ccncc1
InChIInChI=1S/C26H20N4OS/c27-16-22-23(19-10-13-28-14-11-19)24(30-15-12-18-6-4-5-7-20(18)17-30)26(31,29-25(22)32)21-8-2-1-3-9-21/h1-15,17,23-24,29,31H/p+1
InChIKeyHCLBAVOYELLEJT-UHFFFAOYSA-O
MW437.55 g/mol
LogP3.96
Rot. Bonds3

About 2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-4-pyridin-4-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile

2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-4-pyridin-4-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 3532795) has the molecular formula C26H21N4OS+ and a molecular weight of 437.55 g/mol. Its IUPAC name is 2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-4-pyridin-4-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-4-pyridin-4-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID3532795
Molecular FormulaC26H21N4OS+
Molecular Weight437.55 g/mol
Exact Mass437.14
IUPAC Name2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-4-pyridin-4-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESN#CC1=C(S)NC(O)(c2ccccc2)C([n+]2ccc3ccccc3c2)C1c1ccncc1
InChIInChI=1S/C26H20N4OS/c27-16-22-23(19-10-13-28-14-11-19)24(30-15-12-18-6-4-5-7-20(18)17-30)26(31,29-25(22)32)21-8-2-1-3-9-21/h1-15,17,23-24,29,31H/p+1
InChIKeyHCLBAVOYELLEJT-UHFFFAOYSA-O
XLogP3.96
TPSA72.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4S)-4-(3-fluorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 6553303
(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
(2S,3S,4R)-2-(1-adamantyl)-4-(3,4-dichlorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 98500723
(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
(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
4-(4-chlorophenyl)-2-hydroxy-2-methyl-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 5088195
2-[[(2R,3R,4S)-2-(4-bromophenyl)-5-cyano-2-hydroxy-3-(3-hydroxypyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide chloride
CID 52997562
(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,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
(2R,3R,4S)-3-(6-chloroquinolin-1-ium-1-yl)-5-cyano-2-hydroxy-2-phenyl-4-thiophen-3-yl-3,4-dihydro-1H-pyridine-6-thiolate
CID 5284716
(4R)-5-cyano-2-pyridin-3-yl-4-pyridin-4-yl-6-sulfanyl-3,4-dihydropyridine-3-carbothioamide
CID 7336580
5-cyano-2-hydroxy-2-methyl-4-(4-nitrophenyl)-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-6-thiolate
CID 5088701

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-4-pyridin-4-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of 2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-4-pyridin-4-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 3532795) is 2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-4-pyridin-4-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for 2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-4-pyridin-4-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for 2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-4-pyridin-4-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile is N#CC1=C(S)NC(O)(c2ccccc2)C([n+]2ccc3ccccc3c2)C1c1ccncc1.
What is the InChIKey of 2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-4-pyridin-4-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is HCLBAVOYELLEJT-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H20N4OS/c27-16-22-23(19-10-13-28-14-11-19)24(30-15-12-18-6-4-5-7-20(18)17-30)26(31,29-25(22)32)21-8-2-1-3-9-21/h1-15,17,23-24,29,31H/p+1.
What are the key properties of 2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-4-pyridin-4-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-4-pyridin-4-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 437.55 g/mol, XLogP of 3.96, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-4-pyridin-4-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 3532795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).