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

C21H19N3O4 — CID 3169417

IUPACprop-2-enyl 6-amino-5-cyano-2-methyl-4-(6-methyl-2-oxo-1H-quinolin-3-yl)-4H-pyran-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2cc(C)ccc2[nH]c1=O
InChIInChI=1S/C21H19N3O4/c1-4-7-27-21(26)17-12(3)28-19(23)15(10-22)18(17)14-9-13-8-11(2)5-6-16(13)24-20(14)25/h4-6,8-9,18H,1,7,23H2,2-3H3,(H,24,25)
InChIKeyBAZCHLSIZMHHDF-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.65
Rot. Bonds4

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

prop-2-enyl 6-amino-5-cyano-2-methyl-4-(6-methyl-2-oxo-1H-quinolin-3-yl)-4H-pyran-3-carboxylate (PubChem CID 3169417) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is prop-2-enyl 6-amino-5-cyano-2-methyl-4-(6-methyl-2-oxo-1H-quinolin-3-yl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 6-amino-5-cyano-2-methyl-4-(6-methyl-2-oxo-1H-quinolin-3-yl)-4H-pyran-3-carboxylate
PubChem CID3169417
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Nameprop-2-enyl 6-amino-5-cyano-2-methyl-4-(6-methyl-2-oxo-1H-quinolin-3-yl)-4H-pyran-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2cc(C)ccc2[nH]c1=O
InChIInChI=1S/C21H19N3O4/c1-4-7-27-21(26)17-12(3)28-19(23)15(10-22)18(17)14-9-13-8-11(2)5-6-16(13)24-20(14)25/h4-6,8-9,18H,1,7,23H2,2-3H3,(H,24,25)
InChIKeyBAZCHLSIZMHHDF-UHFFFAOYSA-N
XLogP2.65
TPSA118.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 6-amino-5-cyano-2-methyl-4-(6-methyl-2-oxo-1H-quinolin-3-yl)-4H-pyran-3-carboxylate?
The IUPAC name of prop-2-enyl 6-amino-5-cyano-2-methyl-4-(6-methyl-2-oxo-1H-quinolin-3-yl)-4H-pyran-3-carboxylate (CID 3169417) is prop-2-enyl 6-amino-5-cyano-2-methyl-4-(6-methyl-2-oxo-1H-quinolin-3-yl)-4H-pyran-3-carboxylate.
What is the SMILES notation for prop-2-enyl 6-amino-5-cyano-2-methyl-4-(6-methyl-2-oxo-1H-quinolin-3-yl)-4H-pyran-3-carboxylate?
The canonical SMILES for prop-2-enyl 6-amino-5-cyano-2-methyl-4-(6-methyl-2-oxo-1H-quinolin-3-yl)-4H-pyran-3-carboxylate is C=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2cc(C)ccc2[nH]c1=O.
What is the InChIKey of prop-2-enyl 6-amino-5-cyano-2-methyl-4-(6-methyl-2-oxo-1H-quinolin-3-yl)-4H-pyran-3-carboxylate?
The InChIKey is BAZCHLSIZMHHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-4-7-27-21(26)17-12(3)28-19(23)15(10-22)18(17)14-9-13-8-11(2)5-6-16(13)24-20(14)25/h4-6,8-9,18H,1,7,23H2,2-3H3,(H,24,25).
What are the key properties of prop-2-enyl 6-amino-5-cyano-2-methyl-4-(6-methyl-2-oxo-1H-quinolin-3-yl)-4H-pyran-3-carboxylate?
prop-2-enyl 6-amino-5-cyano-2-methyl-4-(6-methyl-2-oxo-1H-quinolin-3-yl)-4H-pyran-3-carboxylate has a molecular weight of 377.40 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 6-amino-5-cyano-2-methyl-4-(6-methyl-2-oxo-1H-quinolin-3-yl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 3169417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).