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

C18H19ClN4O — CID 3990887

IUPAC2-amino-4-(3-chlorophenyl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCN(C)N1C(N)=C(C#N)C(c2cccc(Cl)c2)C2=C1CCCC2=O
InChIInChI=1S/C18H19ClN4O/c1-22(2)23-14-7-4-8-15(24)17(14)16(13(10-20)18(23)21)11-5-3-6-12(19)9-11/h3,5-6,9,16H,4,7-8,21H2,1-2H3
InChIKeyYLYSPPHHZWXCME-UHFFFAOYSA-N
MW342.83 g/mol
LogP2.92
Rot. Bonds2

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

2-amino-4-(3-chlorophenyl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 3990887) has the molecular formula C18H19ClN4O and a molecular weight of 342.83 g/mol. Its IUPAC name is 2-amino-4-(3-chlorophenyl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-chlorophenyl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID3990887
Molecular FormulaC18H19ClN4O
Molecular Weight342.83 g/mol
Exact Mass342.12
IUPAC Name2-amino-4-(3-chlorophenyl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCN(C)N1C(N)=C(C#N)C(c2cccc(Cl)c2)C2=C1CCCC2=O
InChIInChI=1S/C18H19ClN4O/c1-22(2)23-14-7-4-8-15(24)17(14)16(13(10-20)18(23)21)11-5-3-6-12(19)9-11/h3,5-6,9,16H,4,7-8,21H2,1-2H3
InChIKeyYLYSPPHHZWXCME-UHFFFAOYSA-N
XLogP2.92
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-chlorophenyl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-chlorophenyl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 3990887) is 2-amino-4-(3-chlorophenyl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-chlorophenyl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-chlorophenyl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is CN(C)N1C(N)=C(C#N)C(c2cccc(Cl)c2)C2=C1CCCC2=O.
What is the InChIKey of 2-amino-4-(3-chlorophenyl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is YLYSPPHHZWXCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O/c1-22(2)23-14-7-4-8-15(24)17(14)16(13(10-20)18(23)21)11-5-3-6-12(19)9-11/h3,5-6,9,16H,4,7-8,21H2,1-2H3.
What are the key properties of 2-amino-4-(3-chlorophenyl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-4-(3-chlorophenyl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 342.83 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-chlorophenyl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 3990887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).