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

C24H21BrN5O+ — CID 98143194

IUPAC(2S,3S,4S)-4-(4-bromophenyl)-6-(1-cyano-2-iminoethenyl)-2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCc1cc[n+]([C@H]2[C@@H](c3ccc(Br)cc3)C(C#N)=C(C(=C=N)C#N)N[C@]2(O)C2CC2)cc1
InChIInChI=1S/C24H21BrN5O/c1-15-8-10-30(11-9-15)23-21(16-2-6-19(25)7-3-16)20(14-28)22(17(12-26)13-27)29-24(23,31)18-4-5-18/h2-3,6-11,18,21,23,26,29,31H,4-5H2,1H3/q+1/t21-,23-,24-/m0/s1
InChIKeyBQBFBDKQCOAIEK-XWGVYQGASA-N
MW475.37 g/mol
LogP3.55
Rot. Bonds4

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

(2S,3S,4S)-4-(4-bromophenyl)-6-(1-cyano-2-iminoethenyl)-2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 98143194) has the molecular formula C24H21BrN5O+ and a molecular weight of 475.37 g/mol. Its IUPAC name is (2S,3S,4S)-4-(4-bromophenyl)-6-(1-cyano-2-iminoethenyl)-2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name(2S,3S,4S)-4-(4-bromophenyl)-6-(1-cyano-2-iminoethenyl)-2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID98143194
Molecular FormulaC24H21BrN5O+
Molecular Weight475.37 g/mol
Exact Mass474.09
IUPAC Name(2S,3S,4S)-4-(4-bromophenyl)-6-(1-cyano-2-iminoethenyl)-2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCc1cc[n+]([C@H]2[C@@H](c3ccc(Br)cc3)C(C#N)=C(C(=C=N)C#N)N[C@]2(O)C2CC2)cc1
InChIInChI=1S/C24H21BrN5O/c1-15-8-10-30(11-9-15)23-21(16-2-6-19(25)7-3-16)20(14-28)22(17(12-26)13-27)29-24(23,31)18-4-5-18/h2-3,6-11,18,21,23,26,29,31H,4-5H2,1H3/q+1/t21-,23-,24-/m0/s1
InChIKeyBQBFBDKQCOAIEK-XWGVYQGASA-N
XLogP3.55
TPSA107.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.37
LogP ≤ 53.55
H-Bond Donors ≤ 53
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

(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,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
4-(4-bromophenyl)-6-cyclopropyl-6-hydroxy-3-(iminomethylidene)-5-(4-methylpyridin-1-ium-1-yl)piperidine-2-thione
CID 176523750
(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
[2-cyano-2-[(2S,3S,4R)-5-cyano-2-cyclopropyl-2-hydroxy-4-(2-methoxyphenyl)-3-(4-methylpyridin-1-ium-1-yl)-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide
CID 98155539
(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
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
(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
(3S,4R,5R,6S)-6-cyclopropyl-6-hydroxy-5-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-2-sulfanylidenepiperidine-3-carbonitrile
CID 7206427
2-[5-cyano-2-cyclopropyl-4-(2-fluorophenyl)-2-hydroxy-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile
CID 126456676
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-(4-bromophenyl)-6-(1-cyano-2-iminoethenyl)-2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of (2S,3S,4S)-4-(4-bromophenyl)-6-(1-cyano-2-iminoethenyl)-2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 98143194) is (2S,3S,4S)-4-(4-bromophenyl)-6-(1-cyano-2-iminoethenyl)-2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for (2S,3S,4S)-4-(4-bromophenyl)-6-(1-cyano-2-iminoethenyl)-2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for (2S,3S,4S)-4-(4-bromophenyl)-6-(1-cyano-2-iminoethenyl)-2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-3,4-dihydro-1H-pyridine-5-carbonitrile is Cc1cc[n+]([C@H]2[C@@H](c3ccc(Br)cc3)C(C#N)=C(C(=C=N)C#N)N[C@]2(O)C2CC2)cc1.
What is the InChIKey of (2S,3S,4S)-4-(4-bromophenyl)-6-(1-cyano-2-iminoethenyl)-2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is BQBFBDKQCOAIEK-XWGVYQGASA-N. The full InChI is InChI=1S/C24H21BrN5O/c1-15-8-10-30(11-9-15)23-21(16-2-6-19(25)7-3-16)20(14-28)22(17(12-26)13-27)29-24(23,31)18-4-5-18/h2-3,6-11,18,21,23,26,29,31H,4-5H2,1H3/q+1/t21-,23-,24-/m0/s1.
What are the key properties of (2S,3S,4S)-4-(4-bromophenyl)-6-(1-cyano-2-iminoethenyl)-2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-3,4-dihydro-1H-pyridine-5-carbonitrile?
(2S,3S,4S)-4-(4-bromophenyl)-6-(1-cyano-2-iminoethenyl)-2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 475.37 g/mol, XLogP of 3.55, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-(4-bromophenyl)-6-(1-cyano-2-iminoethenyl)-2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 98143194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).