ethyl 2-amino-6-[5-(1,3-benzodioxole-5-carbonyl)-2-hydroxyphenyl]pyridine-3-carboxylate

C22H18N2O6 — CID 142680262

IUPACethyl 2-amino-6-[5-(1,3-benzodioxole-5-carbonyl)-2-hydroxyphenyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-c2cc(C(=O)c3ccc4c(c3)OCO4)ccc2O)nc1N
InChIInChI=1S/C22H18N2O6/c1-2-28-22(27)14-5-6-16(24-21(14)23)15-9-12(3-7-17(15)25)20(26)13-4-8-18-19(10-13)30-11-29-18/h3-10,25H,2,11H2,1H3,(H2,23,24)
InChIKeyOZQFWJCXWMKLHI-UHFFFAOYSA-N
MW406.39 g/mol
LogP3.17
Rot. Bonds5

About ethyl 2-amino-6-[5-(1,3-benzodioxole-5-carbonyl)-2-hydroxyphenyl]pyridine-3-carboxylate

ethyl 2-amino-6-[5-(1,3-benzodioxole-5-carbonyl)-2-hydroxyphenyl]pyridine-3-carboxylate (PubChem CID 142680262) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is ethyl 2-amino-6-[5-(1,3-benzodioxole-5-carbonyl)-2-hydroxyphenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-6-[5-(1,3-benzodioxole-5-carbonyl)-2-hydroxyphenyl]pyridine-3-carboxylate
PubChem CID142680262
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Nameethyl 2-amino-6-[5-(1,3-benzodioxole-5-carbonyl)-2-hydroxyphenyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-c2cc(C(=O)c3ccc4c(c3)OCO4)ccc2O)nc1N
InChIInChI=1S/C22H18N2O6/c1-2-28-22(27)14-5-6-16(24-21(14)23)15-9-12(3-7-17(15)25)20(26)13-4-8-18-19(10-13)30-11-29-18/h3-10,25H,2,11H2,1H3,(H2,23,24)
InChIKeyOZQFWJCXWMKLHI-UHFFFAOYSA-N
XLogP3.17
TPSA120.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-6-[5-(1,3-benzodioxole-5-carbonyl)-2-hydroxyphenyl]pyridine-3-carboxylic acid
CID 142680281
ethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate
CID 132515397
ethyl 6-amino-3-(1,3-benzodioxole-5-carbonylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 57385645
[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2645491
1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methanone
CID 43338385
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657
ethyl 2-amino-6-phenylpyridine-3-carboxylate
CID 1236695
ethyl 2,6-diaminopyridine-3-carboxylate
CID 58784252
[2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2432731
1,3-benzodioxol-5-yl-(4-tert-butylphenyl)methanone
CID 43337774
[2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556610
ethyl 4-[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzoate
CID 90707946

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-6-[5-(1,3-benzodioxole-5-carbonyl)-2-hydroxyphenyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-amino-6-[5-(1,3-benzodioxole-5-carbonyl)-2-hydroxyphenyl]pyridine-3-carboxylate (CID 142680262) is ethyl 2-amino-6-[5-(1,3-benzodioxole-5-carbonyl)-2-hydroxyphenyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-6-[5-(1,3-benzodioxole-5-carbonyl)-2-hydroxyphenyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-amino-6-[5-(1,3-benzodioxole-5-carbonyl)-2-hydroxyphenyl]pyridine-3-carboxylate is CCOC(=O)c1ccc(-c2cc(C(=O)c3ccc4c(c3)OCO4)ccc2O)nc1N.
What is the InChIKey of ethyl 2-amino-6-[5-(1,3-benzodioxole-5-carbonyl)-2-hydroxyphenyl]pyridine-3-carboxylate?
The InChIKey is OZQFWJCXWMKLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6/c1-2-28-22(27)14-5-6-16(24-21(14)23)15-9-12(3-7-17(15)25)20(26)13-4-8-18-19(10-13)30-11-29-18/h3-10,25H,2,11H2,1H3,(H2,23,24).
What are the key properties of ethyl 2-amino-6-[5-(1,3-benzodioxole-5-carbonyl)-2-hydroxyphenyl]pyridine-3-carboxylate?
ethyl 2-amino-6-[5-(1,3-benzodioxole-5-carbonyl)-2-hydroxyphenyl]pyridine-3-carboxylate has a molecular weight of 406.39 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-6-[5-(1,3-benzodioxole-5-carbonyl)-2-hydroxyphenyl]pyridine-3-carboxylate is sourced from PubChem (CID 142680262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).