1-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl 2,2-dimethylbutanoate;2,2-dimethylbutanoyl chloride;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile

C50H67ClN6O8 — CID 165059322

About 1-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl 2,2-dimethylbutanoate;2,2-dimethylbutanoyl chloride;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile

1-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl 2,2-dimethylbutanoate;2,2-dimethylbutanoyl chloride;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile (PubChem CID 165059322) has the molecular formula C50H67ClN6O8 and a molecular weight of 915.57 g/mol. Its IUPAC name is 1-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl 2,2-dimethylbutanoate;2,2-dimethylbutanoyl chloride;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile.

Molecular Properties

• Compound Name: 1-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl 2,2-dimethylbutanoate;2,2-dimethylbutanoyl chloride;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
• PubChem CID: 165059322
• Molecular Formula: C50H67ClN6O8
• Molecular Weight: 915.57 g/mol
• Exact Mass: 914.47
• IUPAC Name: 1-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl 2,2-dimethylbutanoate;2,2-dimethylbutanoyl chloride;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
• SMILES: CCC(C)(C)C(=O)Cl.CCC(C)(C)C(=O)OC(C)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC(C)(OC)CC1.COC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C(C)O)cc32)CC1
• InChI: InChI=1S/C25H33N3O4.C19H23N3O3.C6H11ClO/c1-7-24(3,4)23(30)32-16(2)20-13-18-17(15-27-20)12-21(29)19(14-26)22(18)28-10-8-25(5,31-6)9-11-28;1-12(23)16-9-14-13(11-21-16)8-17(24)15(10-20)18(14)22-6-4-19(2,25-3)5-7-22;1-4-6(2,3)5(7)8/h13,15-16H,7-12H2,1-6H3;9,11-12,23H,4-8H2,1-3H3;4H2,1-3H3
• InChIKey: QYBWRGFFNIOVTF-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 196.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.57
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl 2,2-dimethylbutanoate;2,2-dimethylbutanoyl chloride;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?

The IUPAC name of 1-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl 2,2-dimethylbutanoate;2,2-dimethylbutanoyl chloride;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile (CID 165059322) is 1-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl 2,2-dimethylbutanoate;2,2-dimethylbutanoyl chloride;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile.

What is the SMILES notation for 1-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl 2,2-dimethylbutanoate;2,2-dimethylbutanoyl chloride;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?

The canonical SMILES for 1-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl 2,2-dimethylbutanoate;2,2-dimethylbutanoyl chloride;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile is CCC(C)(C)C(=O)Cl.CCC(C)(C)C(=O)OC(C)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC(C)(OC)CC1.COC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C(C)O)cc32)CC1.

What is the InChIKey of 1-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl 2,2-dimethylbutanoate;2,2-dimethylbutanoyl chloride;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?

The InChIKey is QYBWRGFFNIOVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4.C19H23N3O3.C6H11ClO/c1-7-24(3,4)23(30)32-16(2)20-13-18-17(15-27-20)12-21(29)19(14-26)22(18)28-10-8-25(5,31-6)9-11-28;1-12(23)16-9-14-13(11-21-16)8-17(24)15(10-20)18(14)22-6-4-19(2,25-3)5-7-22;1-4-6(2,3)5(7)8/h13,15-16H,7-12H2,1-6H3;9,11-12,23H,4-8H2,1-3H3;4H2,1-3H3.

What are the key properties of 1-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl 2,2-dimethylbutanoate;2,2-dimethylbutanoyl chloride;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?

1-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl 2,2-dimethylbutanoate;2,2-dimethylbutanoyl chloride;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile has a molecular weight of 915.57 g/mol, XLogP of 8.17, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl 2,2-dimethylbutanoate;2,2-dimethylbutanoyl chloride;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 165059322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).