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

C21H18ClN3O3 — CID 1130181

IUPAC(4R)-2-amino-4-(2-chloro-6-ethoxyquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCCOc1ccc2nc(Cl)c([C@@H]3C(C#N)=C(N)OC4=C3C(=O)CCC4)cc2c1
InChIInChI=1S/C21H18ClN3O3/c1-2-27-12-6-7-15-11(8-12)9-13(20(22)25-15)18-14(10-23)21(24)28-17-5-3-4-16(26)19(17)18/h6-9,18H,2-5,24H2,1H3/t18-/m1/s1
InChIKeyBVFAAICSUHHIHQ-GOSISDBHSA-N
MW395.85 g/mol
LogP4.10
Rot. Bonds3

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

(4R)-2-amino-4-(2-chloro-6-ethoxyquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 1130181) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is (4R)-2-amino-4-(2-chloro-6-ethoxyquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(2-chloro-6-ethoxyquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID1130181
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Name(4R)-2-amino-4-(2-chloro-6-ethoxyquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCCOc1ccc2nc(Cl)c([C@@H]3C(C#N)=C(N)OC4=C3C(=O)CCC4)cc2c1
InChIInChI=1S/C21H18ClN3O3/c1-2-27-12-6-7-15-11(8-12)9-13(20(22)25-15)18-14(10-23)21(24)28-17-5-3-4-16(26)19(17)18/h6-9,18H,2-5,24H2,1H3/t18-/m1/s1
InChIKeyBVFAAICSUHHIHQ-GOSISDBHSA-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 (4R)-2-amino-4-(2-chloro-6-ethoxyquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile with MolForge

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Related Compounds

2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 3169150
(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-(6-methoxy-2-morpholin-4-ylquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 56679787
(4S)-2-amino-4-(2-chloro-6-ethylquinolin-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1132020
(4R)-2-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1040246
(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
2-amino-4-(6-methyl-2-morpholin-4-ylquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 56673146
(4R)-2-amino-4-(4-butoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 7013357
(4S)-2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 749381
(4R)-2-amino-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 679267

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(2-chloro-6-ethoxyquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(2-chloro-6-ethoxyquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 1130181) is (4R)-2-amino-4-(2-chloro-6-ethoxyquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(2-chloro-6-ethoxyquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(2-chloro-6-ethoxyquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is CCOc1ccc2nc(Cl)c([C@@H]3C(C#N)=C(N)OC4=C3C(=O)CCC4)cc2c1.
What is the InChIKey of (4R)-2-amino-4-(2-chloro-6-ethoxyquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is BVFAAICSUHHIHQ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-2-27-12-6-7-15-11(8-12)9-13(20(22)25-15)18-14(10-23)21(24)28-17-5-3-4-16(26)19(17)18/h6-9,18H,2-5,24H2,1H3/t18-/m1/s1.
What are the key properties of (4R)-2-amino-4-(2-chloro-6-ethoxyquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
(4R)-2-amino-4-(2-chloro-6-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 (4R)-2-amino-4-(2-chloro-6-ethoxyquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 1130181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).