[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

C24H20BrN5O — CID 99975099

IUPAC[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
SMILESCc1cccc[n+]1[C@@H]1[C@H](c2ccc(Br)cc2)C(C#N)=C(C(=C=[N-])C#N)N[C@@]1(O)C1CC1
InChIInChI=1S/C24H20BrN5O/c1-15-4-2-3-11-30(15)23-21(16-5-9-19(25)10-6-16)20(14-28)22(17(12-26)13-27)29-24(23,31)18-7-8-18/h2-6,9-11,18,21,23,29,31H,7-8H2,1H3/t21-,23-,24-/m1/s1
InChIKeyBUIVVPFEMFIUSN-GMKZXUHWSA-N
MW474.36 g/mol
LogP3.54
Rot. Bonds4

About [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

[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 (PubChem CID 99975099) has the molecular formula C24H20BrN5O and a molecular weight of 474.36 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID99975099
Molecular FormulaC24H20BrN5O
Molecular Weight474.36 g/mol
Exact Mass473.09
IUPAC Name[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
SMILESCc1cccc[n+]1[C@@H]1[C@H](c2ccc(Br)cc2)C(C#N)=C(C(=C=[N-])C#N)N[C@@]1(O)C1CC1
InChIInChI=1S/C24H20BrN5O/c1-15-4-2-3-11-30(15)23-21(16-5-9-19(25)10-6-16)20(14-28)22(17(12-26)13-27)29-24(23,31)18-7-8-18/h2-6,9-11,18,21,23,29,31H,7-8H2,1H3/t21-,23-,24-/m1/s1
InChIKeyBUIVVPFEMFIUSN-GMKZXUHWSA-N
XLogP3.54
TPSA106.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.36
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(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
(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
(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
[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
(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-2,4-diphenyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 98614124
4-(4-bromophenyl)-6-cyclopropyl-6-hydroxy-3-(iminomethylidene)-5-(4-methylpyridin-1-ium-1-yl)piperidine-2-thione
CID 176523750
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
(3S,4R,5S,6S)-2-(1-cyano-2-iminoethenyl)-6-cyclopropyl-6-hydroxy-5-(2-methylpyridin-1-ium-1-yl)-4-phenyl-4,5-dihydro-3H-pyridine-3-carbonitrile
CID 7206414
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
[2-cyano-2-[(4R)-5-cyano-3-ethoxycarbonyl-2-methyl-4-phenyl-3,4-dihydropyridin-6-yl]ethenylidene]azanide
CID 7308437
(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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1cccc[n+]1[C@@H]1[C@H](c2ccc(Br)cc2)C(C#N)=C(C(=C=[N-])C#N)N[C@@]1(O)C1CC1.
What is the InChIKey of [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?
The InChIKey is BUIVVPFEMFIUSN-GMKZXUHWSA-N. The full InChI is InChI=1S/C24H20BrN5O/c1-15-4-2-3-11-30(15)23-21(16-5-9-19(25)10-6-16)20(14-28)22(17(12-26)13-27)29-24(23,31)18-7-8-18/h2-6,9-11,18,21,23,29,31H,7-8H2,1H3/t21-,23-,24-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 474.36 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 99975099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).