methyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-pyridin-4-yl-4H-pyran-3-carboxylate

C16H15N3O5 — CID 658352

IUPACmethyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-pyridin-4-yl-4H-pyran-3-carboxylate
SMILESCOC(=O)CC1=C(C(=O)OC)C(c2ccncc2)C(C#N)=C(N)O1
InChIInChI=1S/C16H15N3O5/c1-22-12(20)7-11-14(16(21)23-2)13(9-3-5-19-6-4-9)10(8-17)15(18)24-11/h3-6,13H,7,18H2,1-2H3
InChIKeySDEHYWLRQJNLKR-UHFFFAOYSA-N
MW329.31 g/mol
LogP0.88
Rot. Bonds4

About methyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-pyridin-4-yl-4H-pyran-3-carboxylate

methyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-pyridin-4-yl-4H-pyran-3-carboxylate (PubChem CID 658352) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is methyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-pyridin-4-yl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-pyridin-4-yl-4H-pyran-3-carboxylate
PubChem CID658352
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Namemethyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-pyridin-4-yl-4H-pyran-3-carboxylate
SMILESCOC(=O)CC1=C(C(=O)OC)C(c2ccncc2)C(C#N)=C(N)O1
InChIInChI=1S/C16H15N3O5/c1-22-12(20)7-11-14(16(21)23-2)13(9-3-5-19-6-4-9)10(8-17)15(18)24-11/h3-6,13H,7,18H2,1-2H3
InChIKeySDEHYWLRQJNLKR-UHFFFAOYSA-N
XLogP0.88
TPSA124.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-pyridin-4-yl-4H-pyran-3-carboxylate?
The IUPAC name of methyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-pyridin-4-yl-4H-pyran-3-carboxylate (CID 658352) is methyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-pyridin-4-yl-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-pyridin-4-yl-4H-pyran-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-pyridin-4-yl-4H-pyran-3-carboxylate is COC(=O)CC1=C(C(=O)OC)C(c2ccncc2)C(C#N)=C(N)O1.
What is the InChIKey of methyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-pyridin-4-yl-4H-pyran-3-carboxylate?
The InChIKey is SDEHYWLRQJNLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-22-12(20)7-11-14(16(21)23-2)13(9-3-5-19-6-4-9)10(8-17)15(18)24-11/h3-6,13H,7,18H2,1-2H3.
What are the key properties of methyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-pyridin-4-yl-4H-pyran-3-carboxylate?
methyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-pyridin-4-yl-4H-pyran-3-carboxylate has a molecular weight of 329.31 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-pyridin-4-yl-4H-pyran-3-carboxylate is sourced from PubChem (CID 658352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).