magnesium;5-(7-azaspiro[3.5]nonan-7-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-(1-hydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile;carbanide;chloride

C40H45ClMgN6O4 — CID 158204728

About magnesium;5-(7-azaspiro[3.5]nonan-7-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-(1-hydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile;carbanide;chloride

magnesium;5-(7-azaspiro[3.5]nonan-7-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-(1-hydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile;carbanide;chloride (PubChem CID 158204728) has the molecular formula C40H45ClMgN6O4 and a molecular weight of 733.60 g/mol. Its IUPAC name is magnesium;5-(7-azaspiro[3.5]nonan-7-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-(1-hydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile;carbanide;chloride.

Molecular Properties

• Compound Name: magnesium;5-(7-azaspiro[3.5]nonan-7-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-(1-hydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile;carbanide;chloride
• PubChem CID: 158204728
• Molecular Formula: C40H45ClMgN6O4
• Molecular Weight: 733.60 g/mol
• Exact Mass: 732.30
• IUPAC Name: magnesium;5-(7-azaspiro[3.5]nonan-7-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-(1-hydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile;carbanide;chloride
• SMILES: CC(O)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC2(CCC2)CC1.N#CC1=C(N2CCC3(CCC3)CC2)c2cc(C=O)ncc2CC1=O.[CH3-].[Cl-].[Mg+2]
• InChI: InChI=1S/C20H23N3O2.C19H19N3O2.CH3.ClH.Mg/c1-13(24)17-10-15-14(12-22-17)9-18(25)16(11-21)19(15)23-7-5-20(6-8-23)3-2-4-20;20-10-16-17(24)8-13-11-21-14(12-23)9-15(13)18(16)22-6-4-19(5-7-22)2-1-3-19;;;/h10,12-13,24H,2-9H2,1H3;9,11-12H,1-8H2;1H3;1H;/q;;-1;;+2/p-1
• InChIKey: SEXFIMGSHZOWNG-UHFFFAOYSA-M
• XLogP: 2.35
• TPSA: 151.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	733.60
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of magnesium;5-(7-azaspiro[3.5]nonan-7-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-(1-hydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile;carbanide;chloride?

The IUPAC name of magnesium;5-(7-azaspiro[3.5]nonan-7-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-(1-hydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile;carbanide;chloride (CID 158204728) is magnesium;5-(7-azaspiro[3.5]nonan-7-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-(1-hydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile;carbanide;chloride.

What is the SMILES notation for magnesium;5-(7-azaspiro[3.5]nonan-7-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-(1-hydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile;carbanide;chloride?

The canonical SMILES for magnesium;5-(7-azaspiro[3.5]nonan-7-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-(1-hydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile;carbanide;chloride is CC(O)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC2(CCC2)CC1.N#CC1=C(N2CCC3(CCC3)CC2)c2cc(C=O)ncc2CC1=O.[CH3-].[Cl-].[Mg+2].

What is the InChIKey of magnesium;5-(7-azaspiro[3.5]nonan-7-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-(1-hydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile;carbanide;chloride?

The InChIKey is SEXFIMGSHZOWNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H23N3O2.C19H19N3O2.CH3.ClH.Mg/c1-13(24)17-10-15-14(12-22-17)9-18(25)16(11-21)19(15)23-7-5-20(6-8-23)3-2-4-20;20-10-16-17(24)8-13-11-21-14(12-23)9-15(13)18(16)22-6-4-19(5-7-22)2-1-3-19;;;/h10,12-13,24H,2-9H2,1H3;9,11-12H,1-8H2;1H3;1H;/q;;-1;;+2/p-1.

What are the key properties of magnesium;5-(7-azaspiro[3.5]nonan-7-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-(1-hydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile;carbanide;chloride?

magnesium;5-(7-azaspiro[3.5]nonan-7-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-(1-hydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile;carbanide;chloride has a molecular weight of 733.60 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;5-(7-azaspiro[3.5]nonan-7-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-(1-hydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile;carbanide;chloride is sourced from PubChem (CID 158204728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).