ethyl 6-amino-4-(2-chloro-6,7-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate

C21H20ClN3O3 — CID 3168008

IUPACethyl 6-amino-4-(2-chloro-6,7-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2cc(C)c(C)cc2nc1Cl
InChIInChI=1S/C21H20ClN3O3/c1-5-27-21(26)17-12(4)28-20(24)15(9-23)18(17)14-8-13-6-10(2)11(3)7-16(13)25-19(14)22/h6-8,18H,5,24H2,1-4H3
InChIKeyRPTZAQVQURRZTJ-UHFFFAOYSA-N
MW397.86 g/mol
LogP4.15
Rot. Bonds3

About ethyl 6-amino-4-(2-chloro-6,7-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-4-(2-chloro-6,7-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 3168008) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is ethyl 6-amino-4-(2-chloro-6,7-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-4-(2-chloro-6,7-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID3168008
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Nameethyl 6-amino-4-(2-chloro-6,7-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2cc(C)c(C)cc2nc1Cl
InChIInChI=1S/C21H20ClN3O3/c1-5-27-21(26)17-12(4)28-20(24)15(9-23)18(17)14-8-13-6-10(2)11(3)7-16(13)25-19(14)22/h6-8,18H,5,24H2,1-4H3
InChIKeyRPTZAQVQURRZTJ-UHFFFAOYSA-N
XLogP4.15
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl 6-amino-4-(2-chloro-6,7-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-methoxyethyl 6-amino-4-(2-chloro-6,7-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3170408
ethyl 6-amino-4-(2-chloro-6-ethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3141895
ethyl (4R)-6-amino-4-(2-chloro-6-methoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1130175
ethyl (4S)-6-amino-2-(chloromethyl)-4-(2-chloro-7-methylquinolin-3-yl)-5-cyano-4H-pyran-3-carboxylate
CID 1130170
prop-2-enyl 6-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3169411
ethyl (4R)-6-amino-4-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 1174919
5-acetyl-2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile
CID 3169289
tert-butyl 6-amino-4-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 23800613
prop-2-enyl 6-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3169410
5-acetyl-2-amino-4-(2-chloro-6-methylquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile
CID 3514864
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-4-(2-chloro-7-methoxyquinolin-3-yl)-2-(chloromethyl)-5-cyano-4H-pyran-3-carboxylate
CID 1132030

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-4-(2-chloro-6,7-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-4-(2-chloro-6,7-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 3168008) is ethyl 6-amino-4-(2-chloro-6,7-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-4-(2-chloro-6,7-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-4-(2-chloro-6,7-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2cc(C)c(C)cc2nc1Cl.
What is the InChIKey of ethyl 6-amino-4-(2-chloro-6,7-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is RPTZAQVQURRZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-5-27-21(26)17-12(4)28-20(24)15(9-23)18(17)14-8-13-6-10(2)11(3)7-16(13)25-19(14)22/h6-8,18H,5,24H2,1-4H3.
What are the key properties of ethyl 6-amino-4-(2-chloro-6,7-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-4-(2-chloro-6,7-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 397.86 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-4-(2-chloro-6,7-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 3168008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).