(2R,4E)-4-[2-[2-(3,4-dihydroxyphenyl)ethylimino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

C17H18N2O6 — CID 162961893

IUPAC(2R,4E)-4-[2-[2-(3,4-dihydroxyphenyl)ethylimino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
SMILESO=C(O)C1=C/C(=C/C=N/CCc2ccc(O)c(O)c2)C[C@H](C(=O)O)N1
InChIInChI=1S/C17H18N2O6/c20-14-2-1-10(9-15(14)21)3-5-18-6-4-11-7-12(16(22)23)19-13(8-11)17(24)25/h1-2,4,6-7,9,13,19-21H,3,5,8H2,(H,22,23)(H,24,25)/b11-4-,18-6+/t13-/m1/s1
InChIKeyPDKFHZWVCCZUIF-APDHKPRBSA-N
MW346.34 g/mol
LogP1.05
Rot. Bonds6

About (2R,4E)-4-[2-[2-(3,4-dihydroxyphenyl)ethylimino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

(2R,4E)-4-[2-[2-(3,4-dihydroxyphenyl)ethylimino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid (PubChem CID 162961893) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is (2R,4E)-4-[2-[2-(3,4-dihydroxyphenyl)ethylimino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid.

Molecular Properties

Compound Name(2R,4E)-4-[2-[2-(3,4-dihydroxyphenyl)ethylimino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
PubChem CID162961893
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name(2R,4E)-4-[2-[2-(3,4-dihydroxyphenyl)ethylimino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
SMILESO=C(O)C1=C/C(=C/C=N/CCc2ccc(O)c(O)c2)C[C@H](C(=O)O)N1
InChIInChI=1S/C17H18N2O6/c20-14-2-1-10(9-15(14)21)3-5-18-6-4-11-7-12(16(22)23)19-13(8-11)17(24)25/h1-2,4,6-7,9,13,19-21H,3,5,8H2,(H,22,23)(H,24,25)/b11-4-,18-6+/t13-/m1/s1
InChIKeyPDKFHZWVCCZUIF-APDHKPRBSA-N
XLogP1.05
TPSA139.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S,4Z)-4-[2-[2-(3,4-dihydroxyphenyl)ethylimino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
CID 135931212
(2S,4E)-4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylimino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
CID 135871118
(2R,4E)-4-[2-[2-(3,4-dihydroxyphenyl)ethylamino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
CID 163169780
(2S,4E)-4-[2-[(1S)-1-carboxyethyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
CID 136763071
[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethyl]-[2-(4-hydroxy-3-methoxyphenyl)ethyl]azanium
CID 163182364
4-[2-[(1S)-1-carboxy-3-methylsulfinylpropyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
CID 165359490
(2R)-4-[2-[(1R)-4-amino-1-carboxy-4-oxobutyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
CID 137222312
(2S,4E)-4-[2-[(1R)-4-amino-1-carboxy-4-oxobutyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
CID 162976268
3-[2-(3,4-dihydroxyphenyl)ethylimino]propanal
CID 45093038
(4E)-4-[2-(2-carboxypyrrolidin-1-ium-1-ylidene)ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
CID 11381302
(2S,4E)-4-[2-[(2S)-2-carboxypyrrolidin-1-ium-1-ylidene]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
CID 6913971
4-(2-aminoethyl)benzene-1,2-diol;ethane-1,2-diol;prop-2-enoic acid
CID 174886468

Frequently Asked Questions

What is the IUPAC name of (2R,4E)-4-[2-[2-(3,4-dihydroxyphenyl)ethylimino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid?
The IUPAC name of (2R,4E)-4-[2-[2-(3,4-dihydroxyphenyl)ethylimino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid (CID 162961893) is (2R,4E)-4-[2-[2-(3,4-dihydroxyphenyl)ethylimino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid.
What is the SMILES notation for (2R,4E)-4-[2-[2-(3,4-dihydroxyphenyl)ethylimino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid?
The canonical SMILES for (2R,4E)-4-[2-[2-(3,4-dihydroxyphenyl)ethylimino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid is O=C(O)C1=C/C(=C/C=N/CCc2ccc(O)c(O)c2)C[C@H](C(=O)O)N1.
What is the InChIKey of (2R,4E)-4-[2-[2-(3,4-dihydroxyphenyl)ethylimino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid?
The InChIKey is PDKFHZWVCCZUIF-APDHKPRBSA-N. The full InChI is InChI=1S/C17H18N2O6/c20-14-2-1-10(9-15(14)21)3-5-18-6-4-11-7-12(16(22)23)19-13(8-11)17(24)25/h1-2,4,6-7,9,13,19-21H,3,5,8H2,(H,22,23)(H,24,25)/b11-4-,18-6+/t13-/m1/s1.
What are the key properties of (2R,4E)-4-[2-[2-(3,4-dihydroxyphenyl)ethylimino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid?
(2R,4E)-4-[2-[2-(3,4-dihydroxyphenyl)ethylimino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid has a molecular weight of 346.34 g/mol, XLogP of 1.05, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4E)-4-[2-[2-(3,4-dihydroxyphenyl)ethylimino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid is sourced from PubChem (CID 162961893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).