3-amino-4-cyano-N-hydroxy-1-oxo-2-(1-phenylethyl)isoquinolin-7-amine oxide

C18H16N4O3 — CID 21143795

IUPAC3-amino-4-cyano-N-hydroxy-1-oxo-2-(1-phenylethyl)isoquinolin-7-amine oxide
SMILESCC(c1ccccc1)n1c(N)c(C#N)c2ccc([NH+]([O-])O)cc2c1=O
InChIInChI=1S/C18H16N4O3/c1-11(12-5-3-2-4-6-12)21-17(20)16(10-19)14-8-7-13(22(24)25)9-15(14)18(21)23/h2-9,11,22,24H,20H2,1H3
InChIKeyVUEDUTZAPMEQBQ-UHFFFAOYSA-N
MW336.35 g/mol
LogP1.47
Rot. Bonds3

About 3-amino-4-cyano-N-hydroxy-1-oxo-2-(1-phenylethyl)isoquinolin-7-amine oxide

3-amino-4-cyano-N-hydroxy-1-oxo-2-(1-phenylethyl)isoquinolin-7-amine oxide (PubChem CID 21143795) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 3-amino-4-cyano-N-hydroxy-1-oxo-2-(1-phenylethyl)isoquinolin-7-amine oxide.

Molecular Properties

Compound Name3-amino-4-cyano-N-hydroxy-1-oxo-2-(1-phenylethyl)isoquinolin-7-amine oxide
PubChem CID21143795
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name3-amino-4-cyano-N-hydroxy-1-oxo-2-(1-phenylethyl)isoquinolin-7-amine oxide
SMILESCC(c1ccccc1)n1c(N)c(C#N)c2ccc([NH+]([O-])O)cc2c1=O
InChIInChI=1S/C18H16N4O3/c1-11(12-5-3-2-4-6-12)21-17(20)16(10-19)14-8-7-13(22(24)25)9-15(14)18(21)23/h2-9,11,22,24H,20H2,1H3
InChIKeyVUEDUTZAPMEQBQ-UHFFFAOYSA-N
XLogP1.47
TPSA119.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-7-nitro-1-oxo-2-[(1S)-1-phenylethyl]isoquinoline-4-carbonitrile
CID 6712478
6-cyano-N-hydroxy-5-methyl-11-oxobenzimidazolo[1,2-b]isoquinolin-9-amine oxide
CID 21143865
2,6-bis[(1S)-1-phenylethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 1226046
6-[(1S)-1-phenylethyl]benzo[d][2]benzazepine-5,7-dione
CID 12914074
2-amino-5-methyl-1-(1-phenylethyl)pyrrole-3-carbonitrile
CID 102257856
5-[2-(3,4-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 19117670
3-amino-6-(1-phenylethyl)-1,8-dihydropyrazolo[4,3-g]quinazoline-5,7-dione;2,2,2-trifluoroacetic acid
CID 136984225
4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 82117080
6-hydroxy-5-(3-methoxybenzoyl)-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 19117614
5-[(2,4-dimethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 135984283
6-hydroxy-4-methyl-5-[(2-nitrophenyl)iminomethyl]-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 135668262
6-hydroxy-1-[(1R)-1-phenylethyl]pyrimidine-2,4-dione
CID 7642095

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-cyano-N-hydroxy-1-oxo-2-(1-phenylethyl)isoquinolin-7-amine oxide?
The IUPAC name of 3-amino-4-cyano-N-hydroxy-1-oxo-2-(1-phenylethyl)isoquinolin-7-amine oxide (CID 21143795) is 3-amino-4-cyano-N-hydroxy-1-oxo-2-(1-phenylethyl)isoquinolin-7-amine oxide.
What is the SMILES notation for 3-amino-4-cyano-N-hydroxy-1-oxo-2-(1-phenylethyl)isoquinolin-7-amine oxide?
The canonical SMILES for 3-amino-4-cyano-N-hydroxy-1-oxo-2-(1-phenylethyl)isoquinolin-7-amine oxide is CC(c1ccccc1)n1c(N)c(C#N)c2ccc([NH+]([O-])O)cc2c1=O.
What is the InChIKey of 3-amino-4-cyano-N-hydroxy-1-oxo-2-(1-phenylethyl)isoquinolin-7-amine oxide?
The InChIKey is VUEDUTZAPMEQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-11(12-5-3-2-4-6-12)21-17(20)16(10-19)14-8-7-13(22(24)25)9-15(14)18(21)23/h2-9,11,22,24H,20H2,1H3.
What are the key properties of 3-amino-4-cyano-N-hydroxy-1-oxo-2-(1-phenylethyl)isoquinolin-7-amine oxide?
3-amino-4-cyano-N-hydroxy-1-oxo-2-(1-phenylethyl)isoquinolin-7-amine oxide has a molecular weight of 336.35 g/mol, XLogP of 1.47, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-cyano-N-hydroxy-1-oxo-2-(1-phenylethyl)isoquinolin-7-amine oxide is sourced from PubChem (CID 21143795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).