(4S)-2-amino-1-(dimethylamino)-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C20H24N4O — CID 696795

IUPAC(4S)-2-amino-1-(dimethylamino)-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCc1ccc([C@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1
InChIInChI=1S/C20H24N4O/c1-4-13-8-10-14(11-9-13)18-15(12-21)20(22)24(23(2)3)16-6-5-7-17(25)19(16)18/h8-11,18H,4-7,22H2,1-3H3/t18-/m0/s1
InChIKeyVWWLDCGNGRHWHM-SFHVURJKSA-N
MW336.44 g/mol
LogP2.83
Rot. Bonds3

About (4S)-2-amino-1-(dimethylamino)-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

(4S)-2-amino-1-(dimethylamino)-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 696795) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is (4S)-2-amino-1-(dimethylamino)-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-1-(dimethylamino)-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID696795
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name(4S)-2-amino-1-(dimethylamino)-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCc1ccc([C@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1
InChIInChI=1S/C20H24N4O/c1-4-13-8-10-14(11-9-13)18-15(12-21)20(22)24(23(2)3)16-6-5-7-17(25)19(16)18/h8-11,18H,4-7,22H2,1-3H3/t18-/m0/s1
InChIKeyVWWLDCGNGRHWHM-SFHVURJKSA-N
XLogP2.83
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-(dimethylamino)-4-(4-ethylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3563262
2-amino-1-(dimethylamino)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4279389
2-amino-1-(dimethylamino)-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4263180
2-amino-1-(5-bromo-2-pyridinyl)-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3583533
(4S)-2-amino-1-(dimethylamino)-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1267128
(4S)-2-amino-1-(dimethylamino)-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 714325
(4S)-2-amino-4-(2,4-dichlorophenyl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1267131
2-amino-4-(2-chloro-6-fluorophenyl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4529333
(4S)-2-amino-4-(2,5-dimethoxyphenyl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1267541
2-amino-1-(dimethylamino)-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3861305
2-amino-1,4-bis(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3940742
(4S,7R)-2-amino-1-(dimethylamino)-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1024472

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-1-(dimethylamino)-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4S)-2-amino-1-(dimethylamino)-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 696795) is (4S)-2-amino-1-(dimethylamino)-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-1-(dimethylamino)-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-1-(dimethylamino)-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is CCc1ccc([C@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1.
What is the InChIKey of (4S)-2-amino-1-(dimethylamino)-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is VWWLDCGNGRHWHM-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24N4O/c1-4-13-8-10-14(11-9-13)18-15(12-21)20(22)24(23(2)3)16-6-5-7-17(25)19(16)18/h8-11,18H,4-7,22H2,1-3H3/t18-/m0/s1.
What are the key properties of (4S)-2-amino-1-(dimethylamino)-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
(4S)-2-amino-1-(dimethylamino)-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 336.44 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-1-(dimethylamino)-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 696795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).