ethyl (4R)-2-amino-4-(3,4-dihydroxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate

C21H18N2O6 — CID 26183237

IUPACethyl (4R)-2-amino-4-(3,4-dihydroxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2c(c(=O)[nH]c3ccccc23)[C@H]1c1ccc(O)c(O)c1
InChIInChI=1S/C21H18N2O6/c1-2-28-21(27)17-15(10-7-8-13(24)14(25)9-10)16-18(29-19(17)22)11-5-3-4-6-12(11)23-20(16)26/h3-9,15,24-25H,2,22H2,1H3,(H,23,26)/t15-/m1/s1
InChIKeyZZIPKIHTIMKDFY-OAHLLOKOSA-N
MW394.38 g/mol
LogP2.20
Rot. Bonds3

About ethyl (4R)-2-amino-4-(3,4-dihydroxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate

ethyl (4R)-2-amino-4-(3,4-dihydroxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate (PubChem CID 26183237) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is ethyl (4R)-2-amino-4-(3,4-dihydroxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-amino-4-(3,4-dihydroxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate
PubChem CID26183237
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Nameethyl (4R)-2-amino-4-(3,4-dihydroxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2c(c(=O)[nH]c3ccccc23)[C@H]1c1ccc(O)c(O)c1
InChIInChI=1S/C21H18N2O6/c1-2-28-21(27)17-15(10-7-8-13(24)14(25)9-10)16-18(29-19(17)22)11-5-3-4-6-12(11)23-20(16)26/h3-9,15,24-25H,2,22H2,1H3,(H,23,26)/t15-/m1/s1
InChIKeyZZIPKIHTIMKDFY-OAHLLOKOSA-N
XLogP2.20
TPSA134.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (4R)-2-amino-4-(3,4-dihydroxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-amino-4-(3-methylphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate
CID 4899383
ethyl 2-amino-4-(4-ethylphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate
CID 17340859
ethyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate
CID 1426600
ethyl (4R)-2-amino-4-(3-methoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate
CID 27521655
ethyl (4S)-2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate
CID 40963682
ethyl (4S)-2-amino-4-(4-methoxyphenyl)-7-methyl-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate
CID 1427519
ethyl 2-amino-4-(4-methoxyphenyl)-7-methyl-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate
CID 3800977
(4S)-2-amino-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 7555617
ethyl (4R)-2-amino-7-methyl-5-oxo-4-phenyl-4,6-dihydropyrano[3,2-c]pyridine-3-carboxylate
CID 7184062
ethyl 7-amino-2,4-dioxo-5-phenyl-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate
CID 4160314
ethyl (4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
CID 985619
ethyl (4R)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carboxylate
CID 40810414

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-amino-4-(3,4-dihydroxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate?
The IUPAC name of ethyl (4R)-2-amino-4-(3,4-dihydroxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate (CID 26183237) is ethyl (4R)-2-amino-4-(3,4-dihydroxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate.
What is the SMILES notation for ethyl (4R)-2-amino-4-(3,4-dihydroxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate?
The canonical SMILES for ethyl (4R)-2-amino-4-(3,4-dihydroxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate is CCOC(=O)C1=C(N)Oc2c(c(=O)[nH]c3ccccc23)[C@H]1c1ccc(O)c(O)c1.
What is the InChIKey of ethyl (4R)-2-amino-4-(3,4-dihydroxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate?
The InChIKey is ZZIPKIHTIMKDFY-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H18N2O6/c1-2-28-21(27)17-15(10-7-8-13(24)14(25)9-10)16-18(29-19(17)22)11-5-3-4-6-12(11)23-20(16)26/h3-9,15,24-25H,2,22H2,1H3,(H,23,26)/t15-/m1/s1.
What are the key properties of ethyl (4R)-2-amino-4-(3,4-dihydroxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate?
ethyl (4R)-2-amino-4-(3,4-dihydroxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate has a molecular weight of 394.38 g/mol, XLogP of 2.20, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-amino-4-(3,4-dihydroxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate is sourced from PubChem (CID 26183237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).