methyl 6-amino-5-cyano-2-methyl-4-(8-methyl-2-oxo-1H-quinolin-3-yl)-4H-pyran-3-carboxylate

C19H17N3O4 — CID 3167882

IUPACmethyl 6-amino-5-cyano-2-methyl-4-(8-methyl-2-oxo-1H-quinolin-3-yl)-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2cccc(C)c2[nH]c1=O
InChIInChI=1S/C19H17N3O4/c1-9-5-4-6-11-7-12(18(23)22-16(9)11)15-13(8-20)17(21)26-10(2)14(15)19(24)25-3/h4-7,15H,21H2,1-3H3,(H,22,23)
InChIKeyBRZXCAJCLUGOIK-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.09
Rot. Bonds2

About methyl 6-amino-5-cyano-2-methyl-4-(8-methyl-2-oxo-1H-quinolin-3-yl)-4H-pyran-3-carboxylate

methyl 6-amino-5-cyano-2-methyl-4-(8-methyl-2-oxo-1H-quinolin-3-yl)-4H-pyran-3-carboxylate (PubChem CID 3167882) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is methyl 6-amino-5-cyano-2-methyl-4-(8-methyl-2-oxo-1H-quinolin-3-yl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-cyano-2-methyl-4-(8-methyl-2-oxo-1H-quinolin-3-yl)-4H-pyran-3-carboxylate
PubChem CID3167882
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Namemethyl 6-amino-5-cyano-2-methyl-4-(8-methyl-2-oxo-1H-quinolin-3-yl)-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2cccc(C)c2[nH]c1=O
InChIInChI=1S/C19H17N3O4/c1-9-5-4-6-11-7-12(18(23)22-16(9)11)15-13(8-20)17(21)26-10(2)14(15)19(24)25-3/h4-7,15H,21H2,1-3H3,(H,22,23)
InChIKeyBRZXCAJCLUGOIK-UHFFFAOYSA-N
XLogP2.09
TPSA118.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 6-amino-5-cyano-2-methyl-4-(8-methyl-2-oxo-1H-quinolin-3-yl)-4H-pyran-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-cyano-2-methyl-4-(8-methyl-2-oxo-1H-quinolin-3-yl)-4H-pyran-3-carboxylate?
The IUPAC name of methyl 6-amino-5-cyano-2-methyl-4-(8-methyl-2-oxo-1H-quinolin-3-yl)-4H-pyran-3-carboxylate (CID 3167882) is methyl 6-amino-5-cyano-2-methyl-4-(8-methyl-2-oxo-1H-quinolin-3-yl)-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-cyano-2-methyl-4-(8-methyl-2-oxo-1H-quinolin-3-yl)-4H-pyran-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-cyano-2-methyl-4-(8-methyl-2-oxo-1H-quinolin-3-yl)-4H-pyran-3-carboxylate is COC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2cccc(C)c2[nH]c1=O.
What is the InChIKey of methyl 6-amino-5-cyano-2-methyl-4-(8-methyl-2-oxo-1H-quinolin-3-yl)-4H-pyran-3-carboxylate?
The InChIKey is BRZXCAJCLUGOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-9-5-4-6-11-7-12(18(23)22-16(9)11)15-13(8-20)17(21)26-10(2)14(15)19(24)25-3/h4-7,15H,21H2,1-3H3,(H,22,23).
What are the key properties of methyl 6-amino-5-cyano-2-methyl-4-(8-methyl-2-oxo-1H-quinolin-3-yl)-4H-pyran-3-carboxylate?
methyl 6-amino-5-cyano-2-methyl-4-(8-methyl-2-oxo-1H-quinolin-3-yl)-4H-pyran-3-carboxylate has a molecular weight of 351.36 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-cyano-2-methyl-4-(8-methyl-2-oxo-1H-quinolin-3-yl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 3167882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).