5-acetyl-2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile

C20H18ClN3O3 — CID 3169289

IUPAC5-acetyl-2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile
SMILESCCOc1ccc2cc(C3C(C#N)=C(N)OC(C)=C3C(C)=O)c(Cl)nc2c1
InChIInChI=1S/C20H18ClN3O3/c1-4-26-13-6-5-12-7-14(19(21)24-16(12)8-13)18-15(9-22)20(23)27-11(3)17(18)10(2)25/h5-8,18H,4,23H2,1-3H3
InChIKeyWPUBCAVRQIZGTF-UHFFFAOYSA-N
MW383.84 g/mol
LogP3.96
Rot. Bonds4

About 5-acetyl-2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile

5-acetyl-2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile (PubChem CID 3169289) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is 5-acetyl-2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile
PubChem CID3169289
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Name5-acetyl-2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile
SMILESCCOc1ccc2cc(C3C(C#N)=C(N)OC(C)=C3C(C)=O)c(Cl)nc2c1
InChIInChI=1S/C20H18ClN3O3/c1-4-26-13-6-5-12-7-14(19(21)24-16(12)8-13)18-15(9-22)20(23)27-11(3)17(18)10(2)25/h5-8,18H,4,23H2,1-3H3
InChIKeyWPUBCAVRQIZGTF-UHFFFAOYSA-N
XLogP3.96
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 6-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3169411
5-acetyl-2-amino-4-(2-chloro-6-methylquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile
CID 3514864
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-7,8-dimethylquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile
CID 3169283
ethyl (4R)-6-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-2-(chloromethyl)-5-cyano-4H-pyran-3-carboxylate
CID 1132030
ethyl 6-amino-4-(2-chloro-6,7-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3168008
ethyl (4R)-6-amino-4-(2-chloro-6-methoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1130175
2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 3169150
(4S)-5-acetyl-2-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile
CID 1140197
ethyl 6-amino-4-(2-chloro-6-ethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3141895
ethyl (4S)-6-amino-2-(chloromethyl)-4-(2-chloro-7-methylquinolin-3-yl)-5-cyano-4H-pyran-3-carboxylate
CID 1130170
(4R)-5-acetyl-2-amino-4-(2-ethoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 968125

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile?
The IUPAC name of 5-acetyl-2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile (CID 3169289) is 5-acetyl-2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile.
What is the SMILES notation for 5-acetyl-2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile?
The canonical SMILES for 5-acetyl-2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile is CCOc1ccc2cc(C3C(C#N)=C(N)OC(C)=C3C(C)=O)c(Cl)nc2c1.
What is the InChIKey of 5-acetyl-2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile?
The InChIKey is WPUBCAVRQIZGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c1-4-26-13-6-5-12-7-14(19(21)24-16(12)8-13)18-15(9-22)20(23)27-11(3)17(18)10(2)25/h5-8,18H,4,23H2,1-3H3.
What are the key properties of 5-acetyl-2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile?
5-acetyl-2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile has a molecular weight of 383.84 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile is sourced from PubChem (CID 3169289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).