3-[(5-amino-2-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]benzonitrile

C17H17N3O — CID 81115806

IUPAC3-[(5-amino-2-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cn2c3c(ccc2=O)C(N)CCC3)c1
InChIInChI=1S/C17H17N3O/c18-10-12-3-1-4-13(9-12)11-20-16-6-2-5-15(19)14(16)7-8-17(20)21/h1,3-4,7-9,15H,2,5-6,11,19H2
InChIKeyOCYJDWQJGONCNI-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.10
Rot. Bonds2

About 3-[(5-amino-2-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]benzonitrile

3-[(5-amino-2-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]benzonitrile (PubChem CID 81115806) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[(5-amino-2-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(5-amino-2-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]benzonitrile
PubChem CID81115806
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name3-[(5-amino-2-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cn2c3c(ccc2=O)C(N)CCC3)c1
InChIInChI=1S/C17H17N3O/c18-10-12-3-1-4-13(9-12)11-20-16-6-2-5-15(19)14(16)7-8-17(20)21/h1,3-4,7-9,15H,2,5-6,11,19H2
InChIKeyOCYJDWQJGONCNI-UHFFFAOYSA-N
XLogP2.10
TPSA71.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-[(3-cyanophenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 82592356
5-amino-1-[(5-chlorothiophen-2-yl)methyl]-5,6,7,8-tetrahydroquinolin-2-one
CID 81104699
3-[[6-(3-aminopiperidin-1-yl)-2,4-dioxo-1H-pyrimidin-3-yl]methyl]benzonitrile
CID 141182440
1-[(3-fluorophenyl)methyl]-5-(methylamino)-5,6,7,8-tetrahydroquinolin-2-one
CID 81116316
2-(5-amino-2-oxo-5,6,7,8-tetrahydroquinolin-1-yl)-N,N-dimethylacetamide
CID 81104419
2-(5-amino-2-oxo-5,6,7,8-tetrahydroquinolin-1-yl)-N-methylacetamide
CID 81104277
5-amino-1-(2-propan-2-ylsulfonylethyl)-5,6,7,8-tetrahydroquinolin-2-one
CID 106727364
3-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile
CID 67276098
3-[(2-oxo-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)methyl]benzonitrile
CID 97466813
3-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile
CID 115576424
1-[(3-cyanophenyl)methyl]-8-fluoro-2-oxoquinoline-6-carboxylic acid
CID 94947489
3-[(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile
CID 60976545

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-2-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(5-amino-2-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]benzonitrile (CID 81115806) is 3-[(5-amino-2-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(5-amino-2-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(5-amino-2-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]benzonitrile is N#Cc1cccc(Cn2c3c(ccc2=O)C(N)CCC3)c1.
What is the InChIKey of 3-[(5-amino-2-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]benzonitrile?
The InChIKey is OCYJDWQJGONCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c18-10-12-3-1-4-13(9-12)11-20-16-6-2-5-15(19)14(16)7-8-17(20)21/h1,3-4,7-9,15H,2,5-6,11,19H2.
What are the key properties of 3-[(5-amino-2-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]benzonitrile?
3-[(5-amino-2-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]benzonitrile has a molecular weight of 279.34 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-2-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 81115806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).