2-cyclopropyl-2-hydroxy-3-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile

C21H21N4O3S+ — CID 3366541

IUPAC2-cyclopropyl-2-hydroxy-3-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCc1ccc[n+](C2C(c3ccc([N+](=O)[O-])cc3)C(C#N)=C(S)NC2(O)C2CC2)c1
InChIInChI=1S/C21H20N4O3S/c1-13-3-2-10-24(12-13)19-18(14-4-8-16(9-5-14)25(27)28)17(11-22)20(29)23-21(19,26)15-6-7-15/h2-5,8-10,12,15,18-19,23,26H,6-7H2,1H3/p+1
InChIKeyNTWXZQUNPKISHY-UHFFFAOYSA-O
MW409.49 g/mol
LogP2.88
Rot. Bonds4

About 2-cyclopropyl-2-hydroxy-3-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile

2-cyclopropyl-2-hydroxy-3-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 3366541) has the molecular formula C21H21N4O3S+ and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-cyclopropyl-2-hydroxy-3-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name2-cyclopropyl-2-hydroxy-3-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID3366541
Molecular FormulaC21H21N4O3S+
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name2-cyclopropyl-2-hydroxy-3-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCc1ccc[n+](C2C(c3ccc([N+](=O)[O-])cc3)C(C#N)=C(S)NC2(O)C2CC2)c1
InChIInChI=1S/C21H20N4O3S/c1-13-3-2-10-24(12-13)19-18(14-4-8-16(9-5-14)25(27)28)17(11-22)20(29)23-21(19,26)15-6-7-15/h2-5,8-10,12,15,18-19,23,26H,6-7H2,1H3/p+1
InChIKeyNTWXZQUNPKISHY-UHFFFAOYSA-O
XLogP2.88
TPSA103.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-cyclopropyl-2-hydroxy-3-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-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
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
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
4-(4-bromophenyl)-2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 4457201
2'-Cyclopropyl-6'-(dicyanomethyl)-2'-hydroxy-2-methyl-4'-(p-nitrophenyl)-1',2',3',4'-tetrahydro[1,3'-bipyridyl]-1-ium-5'-carbonitrile
CID 5201866
(4S,6R)-6-hydroxy-6-methyl-5-(2-methylpyridyl)-4-(3-pyridyl)-2-sulfanyl-1,4,5, 6-tetrahydropyridine-3-carbonitrile
CID 20106910
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
[2-cyano-2-[(2R,3R,4S)-5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide
CID 5285716
2-[(2R,3R,4S)-5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile
CID 28368585

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-hydroxy-3-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of 2-cyclopropyl-2-hydroxy-3-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 3366541) is 2-cyclopropyl-2-hydroxy-3-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for 2-cyclopropyl-2-hydroxy-3-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for 2-cyclopropyl-2-hydroxy-3-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile is Cc1ccc[n+](C2C(c3ccc([N+](=O)[O-])cc3)C(C#N)=C(S)NC2(O)C2CC2)c1.
What is the InChIKey of 2-cyclopropyl-2-hydroxy-3-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is NTWXZQUNPKISHY-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20N4O3S/c1-13-3-2-10-24(12-13)19-18(14-4-8-16(9-5-14)25(27)28)17(11-22)20(29)23-21(19,26)15-6-7-15/h2-5,8-10,12,15,18-19,23,26H,6-7H2,1H3/p+1.
What are the key properties of 2-cyclopropyl-2-hydroxy-3-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
2-cyclopropyl-2-hydroxy-3-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 409.49 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-hydroxy-3-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 3366541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).