magnesium;5-(6-azaspiro[2.5]octan-6-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropyl)-7-oxo-8H-isoquinoline-6-carbonitrile;propane;chloride

C42H49ClMgN6O4 — CID 157251875

IUPACmagnesium;5-(6-azaspiro[2.5]octan-6-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropyl)-7-oxo-8H-isoquinoline-6-carbonitrile;propane;chloride
SMILESCC(C)C(O)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC2(CC1)CC2.C[CH-]C.N#CC1=C(N2CCC3(CC2)CC3)c2cc(C=O)ncc2CC1=O.[Cl-].[Mg+2]
InChIInChI=1S/C21H25N3O2.C18H17N3O2.C3H7.ClH.Mg/c1-13(2)20(26)17-10-15-14(12-23-17)9-18(25)16(11-22)19(15)24-7-5-21(3-4-21)6-8-24;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;1-3-2;;/h10,12-13,20,26H,3-9H2,1-2H3;8,10-11H,1-7H2;3H,1-2H3;1H;/q;;-1;;+2/p-1
InChIKeyNJBMRQSXJGGIEJ-UHFFFAOYSA-M
MW761.65 g/mol
LogP2.99
Rot. Bonds5

About magnesium;5-(6-azaspiro[2.5]octan-6-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropyl)-7-oxo-8H-isoquinoline-6-carbonitrile;propane;chloride

magnesium;5-(6-azaspiro[2.5]octan-6-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropyl)-7-oxo-8H-isoquinoline-6-carbonitrile;propane;chloride (PubChem CID 157251875) has the molecular formula C42H49ClMgN6O4 and a molecular weight of 761.65 g/mol. Its IUPAC name is magnesium;5-(6-azaspiro[2.5]octan-6-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropyl)-7-oxo-8H-isoquinoline-6-carbonitrile;propane;chloride.

Molecular Properties

Compound Namemagnesium;5-(6-azaspiro[2.5]octan-6-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropyl)-7-oxo-8H-isoquinoline-6-carbonitrile;propane;chloride
PubChem CID157251875
Molecular FormulaC42H49ClMgN6O4
Molecular Weight761.65 g/mol
Exact Mass760.34
IUPAC Namemagnesium;5-(6-azaspiro[2.5]octan-6-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropyl)-7-oxo-8H-isoquinoline-6-carbonitrile;propane;chloride
SMILESCC(C)C(O)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC2(CC1)CC2.C[CH-]C.N#CC1=C(N2CCC3(CC2)CC3)c2cc(C=O)ncc2CC1=O.[Cl-].[Mg+2]
InChIInChI=1S/C21H25N3O2.C18H17N3O2.C3H7.ClH.Mg/c1-13(2)20(26)17-10-15-14(12-23-17)9-18(25)16(11-22)19(15)24-7-5-21(3-4-21)6-8-24;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;1-3-2;;/h10,12-13,20,26H,3-9H2,1-2H3;8,10-11H,1-7H2;3H,1-2H3;1H;/q;;-1;;+2/p-1
InChIKeyNJBMRQSXJGGIEJ-UHFFFAOYSA-M
XLogP2.99
TPSA151.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500761.65
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze magnesium;5-(6-azaspiro[2.5]octan-6-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropyl)-7-oxo-8H-isoquinoline-6-carbonitrile;propane;chloride with MolForge

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Related Compounds

6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(4-methoxy-4-methylpiperidin-1-yl)-3-[3-(1-methylpiperidin-4-yl)propanoyl]-7-oxo-8H-isoquinoline-6-carbonitrile;(1-methylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid
CID 160272815
5-(7-azaspiro[3.5]nonan-7-yl)-3-[cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile
CID 146968530
5-(6-azaspiro[2.5]octan-6-yl)-3-[(R)-cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile
CID 147731051
5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxyprop-2-ynyl)-7-oxo-8H-isoquinoline-6-carbonitrile
CID 157064252
3-acetyl-5-(6-azaspiro[2.5]octan-6-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile;methane
CID 157111824
5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile
CID 157111825
5-(6-azaspiro[2.5]octan-6-yl)-3-(1,2-dihydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile;5-(6-azaspiro[2.5]octan-6-yl)-3-ethenyl-7-oxo-8H-isoquinoline-6-carbonitrile
CID 157201617
5-(6-azaspiro[2.5]octan-6-yl)-3-(1,2-dihydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile
CID 157201619
5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropyl)-7-oxo-8H-isoquinoline-6-carbonitrile
CID 157251877
sodium;3-(1,2-dihydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;3-formyl-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;oxolan-2-ol;periodate
CID 157270982
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)-7-oxo-3-propanoyl-8H-isoquinoline-6-carbonitrile;methanamine;methane
CID 157445092
5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid
CID 157445093

Frequently Asked Questions

What is the IUPAC name of magnesium;5-(6-azaspiro[2.5]octan-6-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropyl)-7-oxo-8H-isoquinoline-6-carbonitrile;propane;chloride?
The IUPAC name of magnesium;5-(6-azaspiro[2.5]octan-6-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropyl)-7-oxo-8H-isoquinoline-6-carbonitrile;propane;chloride (CID 157251875) is magnesium;5-(6-azaspiro[2.5]octan-6-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropyl)-7-oxo-8H-isoquinoline-6-carbonitrile;propane;chloride.
What is the SMILES notation for magnesium;5-(6-azaspiro[2.5]octan-6-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropyl)-7-oxo-8H-isoquinoline-6-carbonitrile;propane;chloride?
The canonical SMILES for magnesium;5-(6-azaspiro[2.5]octan-6-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropyl)-7-oxo-8H-isoquinoline-6-carbonitrile;propane;chloride is CC(C)C(O)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC2(CC1)CC2.C[CH-]C.N#CC1=C(N2CCC3(CC2)CC3)c2cc(C=O)ncc2CC1=O.[Cl-].[Mg+2].
What is the InChIKey of magnesium;5-(6-azaspiro[2.5]octan-6-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropyl)-7-oxo-8H-isoquinoline-6-carbonitrile;propane;chloride?
The InChIKey is NJBMRQSXJGGIEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H25N3O2.C18H17N3O2.C3H7.ClH.Mg/c1-13(2)20(26)17-10-15-14(12-23-17)9-18(25)16(11-22)19(15)24-7-5-21(3-4-21)6-8-24;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;1-3-2;;/h10,12-13,20,26H,3-9H2,1-2H3;8,10-11H,1-7H2;3H,1-2H3;1H;/q;;-1;;+2/p-1.
What are the key properties of magnesium;5-(6-azaspiro[2.5]octan-6-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropyl)-7-oxo-8H-isoquinoline-6-carbonitrile;propane;chloride?
magnesium;5-(6-azaspiro[2.5]octan-6-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropyl)-7-oxo-8H-isoquinoline-6-carbonitrile;propane;chloride has a molecular weight of 761.65 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;5-(6-azaspiro[2.5]octan-6-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropyl)-7-oxo-8H-isoquinoline-6-carbonitrile;propane;chloride is sourced from PubChem (CID 157251875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).