5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(6-azaspiro[2.5]octan-6-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;formic acid;hydrogen peroxide

C37H38N6O9 — CID 159071417

IUPAC5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(6-azaspiro[2.5]octan-6-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;formic acid;hydrogen peroxide
SMILESN#CC1=C(N2CCC3(CC2)CC3)c2cc(C(=O)O)ncc2CC1=O.N#CC1=C(N2CCC3(CC2)CC3)c2cc(C=O)ncc2CC1=O.O=CO.OO
InChIInChI=1S/C18H17N3O3.C18H17N3O2.CH2O2.H2O2/c19-9-13-15(22)7-11-10-20-14(17(23)24)8-12(11)16(13)21-5-3-18(1-2-18)4-6-21;19-9-15-16(23)7-12-10-20-13(11-22)8-14(12)17(15)21-5-3-18(1-2-18)4-6-21;2-1-3;1-2/h8,10H,1-7H2,(H,23,24);8,10-11H,1-7H2;1H,(H,2,3);1-2H
InChIKeyJZRSFRHSHNSGTH-UHFFFAOYSA-N
MW710.74 g/mol
LogP3.86
Rot. Bonds4

About 5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(6-azaspiro[2.5]octan-6-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;formic acid;hydrogen peroxide

5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(6-azaspiro[2.5]octan-6-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;formic acid;hydrogen peroxide (PubChem CID 159071417) has the molecular formula C37H38N6O9 and a molecular weight of 710.74 g/mol. Its IUPAC name is 5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(6-azaspiro[2.5]octan-6-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;formic acid;hydrogen peroxide.

Molecular Properties

Compound Name5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(6-azaspiro[2.5]octan-6-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;formic acid;hydrogen peroxide
PubChem CID159071417
Molecular FormulaC37H38N6O9
Molecular Weight710.74 g/mol
Exact Mass710.27
IUPAC Name5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(6-azaspiro[2.5]octan-6-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;formic acid;hydrogen peroxide
SMILESN#CC1=C(N2CCC3(CC2)CC3)c2cc(C(=O)O)ncc2CC1=O.N#CC1=C(N2CCC3(CC2)CC3)c2cc(C=O)ncc2CC1=O.O=CO.OO
InChIInChI=1S/C18H17N3O3.C18H17N3O2.CH2O2.H2O2/c19-9-13-15(22)7-11-10-20-14(17(23)24)8-12(11)16(13)21-5-3-18(1-2-18)4-6-21;19-9-15-16(23)7-12-10-20-13(11-22)8-14(12)17(15)21-5-3-18(1-2-18)4-6-21;2-1-3;1-2/h8,10H,1-7H2,(H,23,24);8,10-11H,1-7H2;1H,(H,2,3);1-2H
InChIKeyJZRSFRHSHNSGTH-UHFFFAOYSA-N
XLogP3.86
TPSA246.11 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.74
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(6-azaspiro[2.5]octan-6-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;formic acid;hydrogen peroxide?
The IUPAC name of 5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(6-azaspiro[2.5]octan-6-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;formic acid;hydrogen peroxide (CID 159071417) is 5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(6-azaspiro[2.5]octan-6-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;formic acid;hydrogen peroxide.
What is the SMILES notation for 5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(6-azaspiro[2.5]octan-6-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;formic acid;hydrogen peroxide?
The canonical SMILES for 5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(6-azaspiro[2.5]octan-6-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;formic acid;hydrogen peroxide is N#CC1=C(N2CCC3(CC2)CC3)c2cc(C(=O)O)ncc2CC1=O.N#CC1=C(N2CCC3(CC2)CC3)c2cc(C=O)ncc2CC1=O.O=CO.OO.
What is the InChIKey of 5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(6-azaspiro[2.5]octan-6-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;formic acid;hydrogen peroxide?
The InChIKey is JZRSFRHSHNSGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3.C18H17N3O2.CH2O2.H2O2/c19-9-13-15(22)7-11-10-20-14(17(23)24)8-12(11)16(13)21-5-3-18(1-2-18)4-6-21;19-9-15-16(23)7-12-10-20-13(11-22)8-14(12)17(15)21-5-3-18(1-2-18)4-6-21;2-1-3;1-2/h8,10H,1-7H2,(H,23,24);8,10-11H,1-7H2;1H,(H,2,3);1-2H.
What are the key properties of 5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(6-azaspiro[2.5]octan-6-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;formic acid;hydrogen peroxide?
5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(6-azaspiro[2.5]octan-6-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;formic acid;hydrogen peroxide has a molecular weight of 710.74 g/mol, XLogP of 3.86, 4 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(6-azaspiro[2.5]octan-6-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;formic acid;hydrogen peroxide is sourced from PubChem (CID 159071417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).