prop-2-enyl (4S)-6-amino-5-cyano-4-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate

C22H21N3O4 — CID 7107930

IUPACprop-2-enyl (4S)-6-amino-5-cyano-4-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1cc2cc(C)cc(C)c2[nH]c1=O
InChIInChI=1S/C22H21N3O4/c1-5-6-28-22(27)17-13(4)29-20(24)16(10-23)18(17)15-9-14-8-11(2)7-12(3)19(14)25-21(15)26/h5,7-9,18H,1,6,24H2,2-4H3,(H,25,26)/t18-/m1/s1
InChIKeyAORKXGUQOWHDQU-GOSISDBHSA-N
MW391.43 g/mol
LogP2.96
Rot. Bonds4

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

prop-2-enyl (4S)-6-amino-5-cyano-4-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate (PubChem CID 7107930) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is prop-2-enyl (4S)-6-amino-5-cyano-4-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (4S)-6-amino-5-cyano-4-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate
PubChem CID7107930
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Nameprop-2-enyl (4S)-6-amino-5-cyano-4-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1cc2cc(C)cc(C)c2[nH]c1=O
InChIInChI=1S/C22H21N3O4/c1-5-6-28-22(27)17-13(4)29-20(24)16(10-23)18(17)15-9-14-8-11(2)7-12(3)19(14)25-21(15)26/h5,7-9,18H,1,6,24H2,2-4H3,(H,25,26)/t18-/m1/s1
InChIKeyAORKXGUQOWHDQU-GOSISDBHSA-N
XLogP2.96
TPSA118.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

prop-2-enyl (4S)-6-amino-5-cyano-2-methyl-4-(8-methyl-2-oxo-1H-quinolin-3-yl)-4H-pyran-3-carboxylate
CID 7107919
ethyl 6-amino-5-cyano-4-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate
CID 3167903
prop-2-enyl (4S)-6-amino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 7119686
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(7-methyl-2-oxo-1H-quinolin-3-yl)-4H-pyran-3-carboxylate
CID 1135124
prop-2-enyl 6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3485504
prop-2-enyl (4S)-6-amino-4-(2-chloro-7,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 7119679
ethyl (4R)-6-amino-5-cyano-4-(6-ethoxy-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate
CID 1135286
prop-2-enyl 6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 4264900
prop-2-enyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 7013714
methyl (4S)-6-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1151154
prop-2-enyl 6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 4518786
prop-2-enyl 6-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3169410

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4S)-6-amino-5-cyano-4-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of prop-2-enyl (4S)-6-amino-5-cyano-4-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate (CID 7107930) is prop-2-enyl (4S)-6-amino-5-cyano-4-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for prop-2-enyl (4S)-6-amino-5-cyano-4-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for prop-2-enyl (4S)-6-amino-5-cyano-4-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate is C=CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1cc2cc(C)cc(C)c2[nH]c1=O.
What is the InChIKey of prop-2-enyl (4S)-6-amino-5-cyano-4-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is AORKXGUQOWHDQU-GOSISDBHSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-5-6-28-22(27)17-13(4)29-20(24)16(10-23)18(17)15-9-14-8-11(2)7-12(3)19(14)25-21(15)26/h5,7-9,18H,1,6,24H2,2-4H3,(H,25,26)/t18-/m1/s1.
What are the key properties of prop-2-enyl (4S)-6-amino-5-cyano-4-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate?
prop-2-enyl (4S)-6-amino-5-cyano-4-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 391.43 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (4S)-6-amino-5-cyano-4-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 7107930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).