3-amino-3-hydroxyimino-N-isoquinolin-5-yl-2-methylpropanamide

C13H14N4O2 — CID 76925512

IUPAC3-amino-3-hydroxyimino-N-isoquinolin-5-yl-2-methylpropanamide
SMILESCC(C(=O)Nc1cccc2cnccc12)C(N)=NO
InChIInChI=1S/C13H14N4O2/c1-8(12(14)17-19)13(18)16-11-4-2-3-9-7-15-6-5-10(9)11/h2-8,19H,1H3,(H2,14,17)(H,16,18)
InChIKeyXTRXYHLLLMXYHK-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.56
Rot. Bonds3

About 3-amino-3-hydroxyimino-N-isoquinolin-5-yl-2-methylpropanamide

3-amino-3-hydroxyimino-N-isoquinolin-5-yl-2-methylpropanamide (PubChem CID 76925512) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 3-amino-3-hydroxyimino-N-isoquinolin-5-yl-2-methylpropanamide.

Molecular Properties

Compound Name3-amino-3-hydroxyimino-N-isoquinolin-5-yl-2-methylpropanamide
PubChem CID76925512
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name3-amino-3-hydroxyimino-N-isoquinolin-5-yl-2-methylpropanamide
SMILESCC(C(=O)Nc1cccc2cnccc12)C(N)=NO
InChIInChI=1S/C13H14N4O2/c1-8(12(14)17-19)13(18)16-11-4-2-3-9-7-15-6-5-10(9)11/h2-8,19H,1H3,(H2,14,17)(H,16,18)
InChIKeyXTRXYHLLLMXYHK-UHFFFAOYSA-N
XLogP1.56
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-N-isoquinolin-5-ylpentanamide
CID 107568420
(2S)-2-amino-N-isoquinolin-5-yl-2-phenylacetamide
CID 104897242
2-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid
CID 61204115
isoquinolin-5-ylthiourea
CID 1480924
2-amino-N-isoquinolin-5-yl-2-methylpropanamide
CID 61264999
N-isoquinolin-5-yl-2-(propan-2-ylamino)acetamide
CID 54924139
3-amino-N-(3-chloro-2-methylphenyl)-3-hydroxyimino-2-methylpropanamide
CID 76926908
2-(isoquinolin-5-ylamino)propanoic acid
CID 66172493
N-isoquinolin-5-yl-3,3-dimethylbutanamide
CID 29371824
3-(isoquinolin-5-ylcarbamoylamino)propanoic acid
CID 61205972
4-amino-N-isoquinolin-8-yl-2-methylbutanamide
CID 80543976
1-[(2R)-2-hydroxy-3,3-dimethylbutyl]-3-isoquinolin-5-ylurea
CID 95329190

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-hydroxyimino-N-isoquinolin-5-yl-2-methylpropanamide?
The IUPAC name of 3-amino-3-hydroxyimino-N-isoquinolin-5-yl-2-methylpropanamide (CID 76925512) is 3-amino-3-hydroxyimino-N-isoquinolin-5-yl-2-methylpropanamide.
What is the SMILES notation for 3-amino-3-hydroxyimino-N-isoquinolin-5-yl-2-methylpropanamide?
The canonical SMILES for 3-amino-3-hydroxyimino-N-isoquinolin-5-yl-2-methylpropanamide is CC(C(=O)Nc1cccc2cnccc12)C(N)=NO.
What is the InChIKey of 3-amino-3-hydroxyimino-N-isoquinolin-5-yl-2-methylpropanamide?
The InChIKey is XTRXYHLLLMXYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-8(12(14)17-19)13(18)16-11-4-2-3-9-7-15-6-5-10(9)11/h2-8,19H,1H3,(H2,14,17)(H,16,18).
What are the key properties of 3-amino-3-hydroxyimino-N-isoquinolin-5-yl-2-methylpropanamide?
3-amino-3-hydroxyimino-N-isoquinolin-5-yl-2-methylpropanamide has a molecular weight of 258.28 g/mol, XLogP of 1.56, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-hydroxyimino-N-isoquinolin-5-yl-2-methylpropanamide is sourced from PubChem (CID 76925512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).