2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

C21H18ClN3O3 — CID 3169150

IUPAC2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCCOc1ccc2cc(C3C(C#N)=C(N)OC4=C3C(=O)CCC4)c(Cl)nc2c1
InChIInChI=1S/C21H18ClN3O3/c1-2-27-12-7-6-11-8-13(20(22)25-15(11)9-12)18-14(10-23)21(24)28-17-5-3-4-16(26)19(17)18/h6-9,18H,2-5,24H2,1H3
InChIKeyFNKXCZSSMMOPEV-UHFFFAOYSA-N
MW395.85 g/mol
LogP4.10
Rot. Bonds3

About 2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 3169150) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is 2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID3169150
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Name2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCCOc1ccc2cc(C3C(C#N)=C(N)OC4=C3C(=O)CCC4)c(Cl)nc2c1
InChIInChI=1S/C21H18ClN3O3/c1-2-27-12-7-6-11-8-13(20(22)25-15(11)9-12)18-14(10-23)21(24)28-17-5-3-4-16(26)19(17)18/h6-9,18H,2-5,24H2,1H3
InChIKeyFNKXCZSSMMOPEV-UHFFFAOYSA-N
XLogP4.10
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

(4R)-2-amino-4-(2-chloro-6-ethoxyquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1130181
(4S)-2-amino-4-(2,4-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1002377
(4R)-2-amino-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 672996
2-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3167679
5-acetyl-2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile
CID 3169289
(4R)-2-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1040246
prop-2-enyl 6-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3169411
(4S)-2-amino-4-(5-bromo-2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126154872
(4S)-2-amino-4-(3,4-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1002366
(4S)-2-amino-4-(2-chloro-6-ethylquinolin-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1132020
2-amino-4-(6-methoxy-2-morpholin-4-ylquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 56679787
(4S)-2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 749381

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 3169150) is 2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is CCOc1ccc2cc(C3C(C#N)=C(N)OC4=C3C(=O)CCC4)c(Cl)nc2c1.
What is the InChIKey of 2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is FNKXCZSSMMOPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-2-27-12-7-6-11-8-13(20(22)25-15(11)9-12)18-14(10-23)21(24)28-17-5-3-4-16(26)19(17)18/h6-9,18H,2-5,24H2,1H3.
What are the key properties of 2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 395.85 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 3169150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).