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

C21H18ClN3O2 — CID 1040246

IUPAC(4R)-2-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCc1cc(C)c2nc(Cl)c([C@@H]3C(C#N)=C(N)OC4=C3C(=O)CCC4)cc2c1
InChIInChI=1S/C21H18ClN3O2/c1-10-6-11(2)19-12(7-10)8-13(20(22)25-19)17-14(9-23)21(24)27-16-5-3-4-15(26)18(16)17/h6-8,17H,3-5,24H2,1-2H3/t17-/m1/s1
InChIKeyVLIPPJNTPABFIK-QGZVFWFLSA-N
MW379.85 g/mol
LogP4.32
Rot. Bonds1

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

(4R)-2-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 1040246) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is (4R)-2-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID1040246
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC Name(4R)-2-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCc1cc(C)c2nc(Cl)c([C@@H]3C(C#N)=C(N)OC4=C3C(=O)CCC4)cc2c1
InChIInChI=1S/C21H18ClN3O2/c1-10-6-11(2)19-12(7-10)8-13(20(22)25-19)17-14(9-23)21(24)27-16-5-3-4-15(26)18(16)17/h6-8,17H,3-5,24H2,1-2H3/t17-/m1/s1
InChIKeyVLIPPJNTPABFIK-QGZVFWFLSA-N
XLogP4.32
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(4R)-2-amino-4-(2-chloro-6-ethoxyquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1130181
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
2-amino-4-(6-methyl-2-morpholin-4-ylquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 56673146
methyl (4S)-6-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1151154
(4R)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 679269
(4R)-2-amino-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 696021
(4R)-2-amino-4-(1,5-dimethylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 841816
(4S)-2-amino-4-(3,5-dichloro-2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1119266
(4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 743781
(4R)-2-amino-4-(1,4-dimethylpyrazol-5-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 124876954
(4S)-2-amino-4-(4-chloro-1-methylpyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 124641033

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 1040246) is (4R)-2-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is Cc1cc(C)c2nc(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-6,8-dimethylquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is VLIPPJNTPABFIK-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H18ClN3O2/c1-10-6-11(2)19-12(7-10)8-13(20(22)25-19)17-14(9-23)21(24)27-16-5-3-4-15(26)18(16)17/h6-8,17H,3-5,24H2,1-2H3/t17-/m1/s1.
What are the key properties of (4R)-2-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
(4R)-2-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 379.85 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 1040246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).