About 1-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl pentanoate;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;pentanoyl chloride
1-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl pentanoate;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;pentanoyl chloride (PubChem CID 165073028) has the molecular formula C48H63ClN6O8
and a molecular weight of 887.52 g/mol. Its IUPAC name is 1-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl pentanoate;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;pentanoyl chloride.
Molecular Properties
| Compound Name | 1-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl pentanoate;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;pentanoyl chloride |
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| PubChem CID | 165073028 |
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| Molecular Formula | C48H63ClN6O8 |
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| Molecular Weight | 887.52 g/mol |
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| Exact Mass | 886.44 |
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| IUPAC Name | 1-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl pentanoate;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;pentanoyl chloride |
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| SMILES | CCCCC(=O)Cl.CCCCC(=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 |
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| InChI | InChI=1S/C24H31N3O4.C19H23N3O3.C5H9ClO/c1-5-6-7-22(29)31-16(2)20-13-18-17(15-26-20)12-21(28)19(14-25)23(18)27-10-8-24(3,30-4)9-11-27;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;1-2-3-4-5(6)7/h13,15-16H,5-12H2,1-4H3;9,11-12,23H,4-8H2,1-3H3;2-4H2,1H3 |
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| InChIKey | TVQYPWNGDHLKAQ-UHFFFAOYSA-N |
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| XLogP | 7.67 |
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| TPSA | 196.04 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 63 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 887.52 |
| LogP ≤ 5 | 7.67 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acid_halide', 'substructure': 'N/A'} |
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Analyze 1-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl pentanoate;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;pentanoyl chloride with MolForge
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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 pentanoate;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;pentanoyl chloride?
The IUPAC name of 1-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl pentanoate;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;pentanoyl chloride (CID 165073028) is 1-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl pentanoate;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;pentanoyl chloride.
What is the SMILES notation for 1-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl pentanoate;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;pentanoyl chloride?
The canonical SMILES for 1-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl pentanoate;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;pentanoyl chloride is CCCCC(=O)Cl.CCCCC(=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 pentanoate;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;pentanoyl chloride?
The InChIKey is TVQYPWNGDHLKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4.C19H23N3O3.C5H9ClO/c1-5-6-7-22(29)31-16(2)20-13-18-17(15-26-20)12-21(28)19(14-25)23(18)27-10-8-24(3,30-4)9-11-27;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;1-2-3-4-5(6)7/h13,15-16H,5-12H2,1-4H3;9,11-12,23H,4-8H2,1-3H3;2-4H2,1H3.
What are the key properties of 1-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl pentanoate;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;pentanoyl chloride?
1-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl pentanoate;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;pentanoyl chloride has a molecular weight of 887.52 g/mol, XLogP of 7.67, 13 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 pentanoate;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;pentanoyl chloride is sourced from PubChem (CID 165073028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).