3-chloro-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;3,5-dichloro-7-oxo-8H-isoquinoline-6-carbonitrile;4-methoxy-4-methylpiperidin-1-ium;2,2,2-trifluoroacetate

C36H38Cl3F3N6O6 — CID 157397121

IUPAC3-chloro-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;3,5-dichloro-7-oxo-8H-isoquinoline-6-carbonitrile;4-methoxy-4-methylpiperidin-1-ium;2,2,2-trifluoroacetate
SMILESCOC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(Cl)cc32)CC1.COC1(C)CC[NH2+]CC1.N#CC1=C(Cl)c2cc(Cl)ncc2CC1=O.O=C([O-])C(F)(F)F
InChIInChI=1S/C17H18ClN3O2.C10H4Cl2N2O.C7H15NO.C2HF3O2/c1-17(23-2)3-5-21(6-4-17)16-12-8-15(18)20-10-11(12)7-14(22)13(16)9-19;11-9-2-6-5(4-14-9)1-8(15)7(3-13)10(6)12;1-7(9-2)3-5-8-6-4-7;3-2(4,5)1(6)7/h8,10H,3-7H2,1-2H3;2,4H,1H2;8H,3-6H2,1-2H3;(H,6,7)
InChIKeyRBJNCKZNAHZTPO-UHFFFAOYSA-N
MW814.09 g/mol
LogP3.98
Rot. Bonds3

About 3-chloro-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;3,5-dichloro-7-oxo-8H-isoquinoline-6-carbonitrile;4-methoxy-4-methylpiperidin-1-ium;2,2,2-trifluoroacetate

3-chloro-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;3,5-dichloro-7-oxo-8H-isoquinoline-6-carbonitrile;4-methoxy-4-methylpiperidin-1-ium;2,2,2-trifluoroacetate (PubChem CID 157397121) has the molecular formula C36H38Cl3F3N6O6 and a molecular weight of 814.09 g/mol. Its IUPAC name is 3-chloro-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;3,5-dichloro-7-oxo-8H-isoquinoline-6-carbonitrile;4-methoxy-4-methylpiperidin-1-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-chloro-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;3,5-dichloro-7-oxo-8H-isoquinoline-6-carbonitrile;4-methoxy-4-methylpiperidin-1-ium;2,2,2-trifluoroacetate
PubChem CID157397121
Molecular FormulaC36H38Cl3F3N6O6
Molecular Weight814.09 g/mol
Exact Mass812.19
IUPAC Name3-chloro-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;3,5-dichloro-7-oxo-8H-isoquinoline-6-carbonitrile;4-methoxy-4-methylpiperidin-1-ium;2,2,2-trifluoroacetate
SMILESCOC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(Cl)cc32)CC1.COC1(C)CC[NH2+]CC1.N#CC1=C(Cl)c2cc(Cl)ncc2CC1=O.O=C([O-])C(F)(F)F
InChIInChI=1S/C17H18ClN3O2.C10H4Cl2N2O.C7H15NO.C2HF3O2/c1-17(23-2)3-5-21(6-4-17)16-12-8-15(18)20-10-11(12)7-14(22)13(16)9-19;11-9-2-6-5(4-14-9)1-8(15)7(3-13)10(6)12;1-7(9-2)3-5-8-6-4-7;3-2(4,5)1(6)7/h8,10H,3-7H2,1-2H3;2,4H,1H2;8H,3-6H2,1-2H3;(H,6,7)
InChIKeyRBJNCKZNAHZTPO-UHFFFAOYSA-N
XLogP3.98
TPSA185.94 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.09
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;3,5-dichloro-7-oxo-8H-isoquinoline-6-carbonitrile;4-methoxy-4-methylpiperidin-1-ium;2,2,2-trifluoroacetate?
The IUPAC name of 3-chloro-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;3,5-dichloro-7-oxo-8H-isoquinoline-6-carbonitrile;4-methoxy-4-methylpiperidin-1-ium;2,2,2-trifluoroacetate (CID 157397121) is 3-chloro-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;3,5-dichloro-7-oxo-8H-isoquinoline-6-carbonitrile;4-methoxy-4-methylpiperidin-1-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-chloro-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;3,5-dichloro-7-oxo-8H-isoquinoline-6-carbonitrile;4-methoxy-4-methylpiperidin-1-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 3-chloro-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;3,5-dichloro-7-oxo-8H-isoquinoline-6-carbonitrile;4-methoxy-4-methylpiperidin-1-ium;2,2,2-trifluoroacetate is COC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(Cl)cc32)CC1.COC1(C)CC[NH2+]CC1.N#CC1=C(Cl)c2cc(Cl)ncc2CC1=O.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-chloro-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;3,5-dichloro-7-oxo-8H-isoquinoline-6-carbonitrile;4-methoxy-4-methylpiperidin-1-ium;2,2,2-trifluoroacetate?
The InChIKey is RBJNCKZNAHZTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2.C10H4Cl2N2O.C7H15NO.C2HF3O2/c1-17(23-2)3-5-21(6-4-17)16-12-8-15(18)20-10-11(12)7-14(22)13(16)9-19;11-9-2-6-5(4-14-9)1-8(15)7(3-13)10(6)12;1-7(9-2)3-5-8-6-4-7;3-2(4,5)1(6)7/h8,10H,3-7H2,1-2H3;2,4H,1H2;8H,3-6H2,1-2H3;(H,6,7).
What are the key properties of 3-chloro-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;3,5-dichloro-7-oxo-8H-isoquinoline-6-carbonitrile;4-methoxy-4-methylpiperidin-1-ium;2,2,2-trifluoroacetate?
3-chloro-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;3,5-dichloro-7-oxo-8H-isoquinoline-6-carbonitrile;4-methoxy-4-methylpiperidin-1-ium;2,2,2-trifluoroacetate has a molecular weight of 814.09 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;3,5-dichloro-7-oxo-8H-isoquinoline-6-carbonitrile;4-methoxy-4-methylpiperidin-1-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 157397121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).