[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]methyl acetate;2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinolin-2-ium-6-carbonitrile

C38H45N6O7+ — CID 165099839

About [6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]methyl acetate;2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinolin-2-ium-6-carbonitrile

[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]methyl acetate;2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinolin-2-ium-6-carbonitrile (PubChem CID 165099839) has the molecular formula C38H45N6O7+ and a molecular weight of 697.81 g/mol. Its IUPAC name is [6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]methyl acetate;2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinolin-2-ium-6-carbonitrile.

Molecular Properties

• Compound Name: [6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]methyl acetate;2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinolin-2-ium-6-carbonitrile
• PubChem CID: 165099839
• Molecular Formula: C38H45N6O7+
• Molecular Weight: 697.81 g/mol
• Exact Mass: 697.33
• IUPAC Name: [6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]methyl acetate;2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinolin-2-ium-6-carbonitrile
• SMILES: COC1(C)CCN(C2=C(C#N)C(=O)Cc3c[n+](O)c(C)cc32)CC1.COC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(COC(C)=O)cc32)CC1
• InChI: InChI=1S/C20H23N3O4.C18H22N3O3/c1-13(24)27-12-15-9-16-14(11-22-15)8-18(25)17(10-21)19(16)23-6-4-20(2,26-3)5-7-23;1-12-8-14-13(11-21(12)23)9-16(22)15(10-19)17(14)20-6-4-18(2,24-3)5-7-20/h9,11H,4-8,12H2,1-3H3;8,11,23H,4-7,9H2,1-3H3/q;+1
• InChIKey: YDFLZJSRHRBHDM-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 169.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.81
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]methyl acetate;2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinolin-2-ium-6-carbonitrile?

The IUPAC name of [6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]methyl acetate;2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinolin-2-ium-6-carbonitrile (CID 165099839) is [6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]methyl acetate;2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinolin-2-ium-6-carbonitrile.

What is the SMILES notation for [6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]methyl acetate;2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinolin-2-ium-6-carbonitrile?

The canonical SMILES for [6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]methyl acetate;2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinolin-2-ium-6-carbonitrile is COC1(C)CCN(C2=C(C#N)C(=O)Cc3c[n+](O)c(C)cc32)CC1.COC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(COC(C)=O)cc32)CC1.

What is the InChIKey of [6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]methyl acetate;2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinolin-2-ium-6-carbonitrile?

The InChIKey is YDFLZJSRHRBHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4.C18H22N3O3/c1-13(24)27-12-15-9-16-14(11-22-15)8-18(25)17(10-21)19(16)23-6-4-20(2,26-3)5-7-23;1-12-8-14-13(11-21(12)23)9-16(22)15(10-19)17(14)20-6-4-18(2,24-3)5-7-20/h9,11H,4-8,12H2,1-3H3;8,11,23H,4-7,9H2,1-3H3/q;+1.

What are the key properties of [6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]methyl acetate;2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinolin-2-ium-6-carbonitrile?

[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]methyl acetate;2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinolin-2-ium-6-carbonitrile has a molecular weight of 697.81 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]methyl acetate;2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinolin-2-ium-6-carbonitrile is sourced from PubChem (CID 165099839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).