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

C17H20N2O6 — CID 163169780

IUPAC(2R,4E)-4-[2-[2-(3,4-dihydroxyphenyl)ethylamino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
SMILESO=C(O)C1=C/C(=C/CNCCc2ccc(O)c(O)c2)C[C@H](C(=O)O)N1
InChIInChI=1S/C17H20N2O6/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/h1-2,4,7,9,13,18-21H,3,5-6,8H2,(H,22,23)(H,24,25)/b11-4-/t13-/m1/s1
InChIKeyFWIRFVSGAQDPDL-XFVCYKSVSA-N
MW348.36 g/mol
LogP0.57
Rot. Bonds7

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

(2R,4E)-4-[2-[2-(3,4-dihydroxyphenyl)ethylamino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid (PubChem CID 163169780) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is (2R,4E)-4-[2-[2-(3,4-dihydroxyphenyl)ethylamino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid.

Molecular Properties

Compound Name(2R,4E)-4-[2-[2-(3,4-dihydroxyphenyl)ethylamino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
PubChem CID163169780
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name(2R,4E)-4-[2-[2-(3,4-dihydroxyphenyl)ethylamino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
SMILESO=C(O)C1=C/C(=C/CNCCc2ccc(O)c(O)c2)C[C@H](C(=O)O)N1
InChIInChI=1S/C17H20N2O6/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/h1-2,4,7,9,13,18-21H,3,5-6,8H2,(H,22,23)(H,24,25)/b11-4-/t13-/m1/s1
InChIKeyFWIRFVSGAQDPDL-XFVCYKSVSA-N
XLogP0.57
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.36
LogP ≤ 50.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4E)-4-[2-[2-(3,4-dihydroxyphenyl)ethylamino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid?
The IUPAC name of (2R,4E)-4-[2-[2-(3,4-dihydroxyphenyl)ethylamino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid (CID 163169780) is (2R,4E)-4-[2-[2-(3,4-dihydroxyphenyl)ethylamino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid.
What is the SMILES notation for (2R,4E)-4-[2-[2-(3,4-dihydroxyphenyl)ethylamino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid?
The canonical SMILES for (2R,4E)-4-[2-[2-(3,4-dihydroxyphenyl)ethylamino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid is O=C(O)C1=C/C(=C/CNCCc2ccc(O)c(O)c2)C[C@H](C(=O)O)N1.
What is the InChIKey of (2R,4E)-4-[2-[2-(3,4-dihydroxyphenyl)ethylamino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid?
The InChIKey is FWIRFVSGAQDPDL-XFVCYKSVSA-N. The full InChI is InChI=1S/C17H20N2O6/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/h1-2,4,7,9,13,18-21H,3,5-6,8H2,(H,22,23)(H,24,25)/b11-4-/t13-/m1/s1.
What are the key properties of (2R,4E)-4-[2-[2-(3,4-dihydroxyphenyl)ethylamino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid?
(2R,4E)-4-[2-[2-(3,4-dihydroxyphenyl)ethylamino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid has a molecular weight of 348.36 g/mol, XLogP of 0.57, 7 rotatable bonds, 6 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)ethylamino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid is sourced from PubChem (CID 163169780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).