3-ethyl-6-ethynyl-5-(1-hydroxy-4-methoxy-4-methylpiperidin-1-ium-1-yl)-8H-isoquinolin-7-one;3-ethyl-6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-2-ium-7-one;3-ethyl-6-ethynyl-5-(4-hydroxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-8H-isoquinolin-2-ium-7-one;6-ethynyl-3-(hydroxymethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-5-(4-hydroxy-4-methylpiperidin-1-yl)-3-methyl-8H-isoquinolin-7-one

C115H137N12O16+3 — CID 165036393

IUPAC3-ethyl-6-ethynyl-5-(1-hydroxy-4-methoxy-4-methylpiperidin-1-ium-1-yl)-8H-isoquinolin-7-one;3-ethyl-6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-2-ium-7-one;3-ethyl-6-ethynyl-5-(4-hydroxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-8H-isoquinolin-2-ium-7-one;6-ethynyl-3-(hydroxymethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-5-(4-hydroxy-4-methylpiperidin-1-yl)-3-methyl-8H-isoquinolin-7-one
SMILESC#CC1=C(N2CCC(C)(O)CC2)c2cc(C)ncc2CC1=O.C#CC1=C(N2CCC(C)(O)CC2)c2cc(CC)ncc2CC1=O.C#CC1=C(N2CCC(C)(OC)CC2)c2cc(C)[n+](O)cc2CC1=O.C#CC1=C(N2CCC(C)(OC)CC2)c2cc(CC)[n+](O)cc2CC1=O.C#CC1=C(N2CCC(C)(OC)CC2)c2cc(CO)ncc2CC1=O.C#CC1=C([N+]2(O)CCC(C)(OC)CC2)c2cc(CC)ncc2CC1=O
InChIInChI=1S/2C20H25N2O3.C19H23N2O3.C19H22N2O3.C19H22N2O2.C18H20N2O2/c1-5-15-12-17-14(13-21-15)11-18(23)16(6-2)19(17)22(24)9-7-20(3,25-4)8-10-22;1-5-15-12-17-14(13-22(15)24)11-18(23)16(6-2)19(17)21-9-7-20(3,25-4)8-10-21;1-5-15-17(22)11-14-12-21(23)13(2)10-16(14)18(15)20-8-6-19(3,24-4)7-9-20;1-4-15-17(23)9-13-11-20-14(12-22)10-16(13)18(15)21-7-5-19(2,24-3)6-8-21;1-4-14-11-16-13(12-20-14)10-17(22)15(5-2)18(16)21-8-6-19(3,23)7-9-21;1-4-14-16(21)10-13-11-19-12(2)9-15(13)17(14)20-7-5-18(3,22)6-8-20/h2*2,12-13,24H,5,7-11H2,1,3-4H3;1,10,12,23H,6-9,11H2,2-4H3;1,10-11,22H,5-9,12H2,2-3H3;2,11-12,23H,4,6-10H2,1,3H3;1,9,11,22H,5-8,10H2,2-3H3/q3*+1;;;
InChIKeyNLBKKFVQTUOLAL-UHFFFAOYSA-N
MW1943.43 g/mol
LogP10.96
Rot. Bonds14

About 3-ethyl-6-ethynyl-5-(1-hydroxy-4-methoxy-4-methylpiperidin-1-ium-1-yl)-8H-isoquinolin-7-one;3-ethyl-6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-2-ium-7-one;3-ethyl-6-ethynyl-5-(4-hydroxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-8H-isoquinolin-2-ium-7-one;6-ethynyl-3-(hydroxymethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-5-(4-hydroxy-4-methylpiperidin-1-yl)-3-methyl-8H-isoquinolin-7-one

3-ethyl-6-ethynyl-5-(1-hydroxy-4-methoxy-4-methylpiperidin-1-ium-1-yl)-8H-isoquinolin-7-one;3-ethyl-6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-2-ium-7-one;3-ethyl-6-ethynyl-5-(4-hydroxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-8H-isoquinolin-2-ium-7-one;6-ethynyl-3-(hydroxymethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-5-(4-hydroxy-4-methylpiperidin-1-yl)-3-methyl-8H-isoquinolin-7-one (PubChem CID 165036393) has the molecular formula C115H137N12O16+3 and a molecular weight of 1943.43 g/mol. Its IUPAC name is 3-ethyl-6-ethynyl-5-(1-hydroxy-4-methoxy-4-methylpiperidin-1-ium-1-yl)-8H-isoquinolin-7-one;3-ethyl-6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-2-ium-7-one;3-ethyl-6-ethynyl-5-(4-hydroxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-8H-isoquinolin-2-ium-7-one;6-ethynyl-3-(hydroxymethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-5-(4-hydroxy-4-methylpiperidin-1-yl)-3-methyl-8H-isoquinolin-7-one.

Molecular Properties

Compound Name3-ethyl-6-ethynyl-5-(1-hydroxy-4-methoxy-4-methylpiperidin-1-ium-1-yl)-8H-isoquinolin-7-one;3-ethyl-6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-2-ium-7-one;3-ethyl-6-ethynyl-5-(4-hydroxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-8H-isoquinolin-2-ium-7-one;6-ethynyl-3-(hydroxymethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-5-(4-hydroxy-4-methylpiperidin-1-yl)-3-methyl-8H-isoquinolin-7-one
PubChem CID165036393
Molecular FormulaC115H137N12O16+3
Molecular Weight1943.43 g/mol
Exact Mass1942.03
IUPAC Name3-ethyl-6-ethynyl-5-(1-hydroxy-4-methoxy-4-methylpiperidin-1-ium-1-yl)-8H-isoquinolin-7-one;3-ethyl-6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-2-ium-7-one;3-ethyl-6-ethynyl-5-(4-hydroxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-8H-isoquinolin-2-ium-7-one;6-ethynyl-3-(hydroxymethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-5-(4-hydroxy-4-methylpiperidin-1-yl)-3-methyl-8H-isoquinolin-7-one
SMILESC#CC1=C(N2CCC(C)(O)CC2)c2cc(C)ncc2CC1=O.C#CC1=C(N2CCC(C)(O)CC2)c2cc(CC)ncc2CC1=O.C#CC1=C(N2CCC(C)(OC)CC2)c2cc(C)[n+](O)cc2CC1=O.C#CC1=C(N2CCC(C)(OC)CC2)c2cc(CC)[n+](O)cc2CC1=O.C#CC1=C(N2CCC(C)(OC)CC2)c2cc(CO)ncc2CC1=O.C#CC1=C([N+]2(O)CCC(C)(OC)CC2)c2cc(CC)ncc2CC1=O
InChIInChI=1S/2C20H25N2O3.C19H23N2O3.C19H22N2O3.C19H22N2O2.C18H20N2O2/c1-5-15-12-17-14(13-21-15)11-18(23)16(6-2)19(17)22(24)9-7-20(3,25-4)8-10-22;1-5-15-12-17-14(13-22(15)24)11-18(23)16(6-2)19(17)21-9-7-20(3,25-4)8-10-21;1-5-15-17(22)11-14-12-21(23)13(2)10-16(14)18(15)20-8-6-19(3,24-4)7-9-20;1-4-15-17(23)9-13-11-20-14(12-22)10-16(13)18(15)21-7-5-19(2,24-3)6-8-21;1-4-14-11-16-13(12-20-14)10-17(22)15(5-2)18(16)21-8-6-19(3,23)7-9-21;1-4-14-16(21)10-13-11-19-12(2)9-15(13)17(14)20-7-5-18(3,22)6-8-20/h2*2,12-13,24H,5,7-11H2,1,3-4H3;1,10,12,23H,6-9,11H2,2-4H3;1,10-11,22H,5-9,12H2,2-3H3;2,11-12,23H,4,6-10H2,1,3H3;1,9,11,22H,5-8,10H2,2-3H3/q3*+1;;;
InChIKeyNLBKKFVQTUOLAL-UHFFFAOYSA-N
XLogP10.96
TPSA336.24 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds14
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001943.43
LogP ≤ 510.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-ethyl-6-ethynyl-5-(1-hydroxy-4-methoxy-4-methylpiperidin-1-ium-1-yl)-8H-isoquinolin-7-one;3-ethyl-6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-2-ium-7-one;3-ethyl-6-ethynyl-5-(4-hydroxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-8H-isoquinolin-2-ium-7-one;6-ethynyl-3-(hydroxymethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-5-(4-hydroxy-4-methylpiperidin-1-yl)-3-methyl-8H-isoquinolin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-ethynyl-5-(1-hydroxy-4-methoxy-4-methylpiperidin-1-ium-1-yl)-8H-isoquinolin-7-one;3-ethyl-6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-2-ium-7-one;3-ethyl-6-ethynyl-5-(4-hydroxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-8H-isoquinolin-2-ium-7-one;6-ethynyl-3-(hydroxymethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-5-(4-hydroxy-4-methylpiperidin-1-yl)-3-methyl-8H-isoquinolin-7-one?
The IUPAC name of 3-ethyl-6-ethynyl-5-(1-hydroxy-4-methoxy-4-methylpiperidin-1-ium-1-yl)-8H-isoquinolin-7-one;3-ethyl-6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-2-ium-7-one;3-ethyl-6-ethynyl-5-(4-hydroxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-8H-isoquinolin-2-ium-7-one;6-ethynyl-3-(hydroxymethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-5-(4-hydroxy-4-methylpiperidin-1-yl)-3-methyl-8H-isoquinolin-7-one (CID 165036393) is 3-ethyl-6-ethynyl-5-(1-hydroxy-4-methoxy-4-methylpiperidin-1-ium-1-yl)-8H-isoquinolin-7-one;3-ethyl-6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-2-ium-7-one;3-ethyl-6-ethynyl-5-(4-hydroxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-8H-isoquinolin-2-ium-7-one;6-ethynyl-3-(hydroxymethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-5-(4-hydroxy-4-methylpiperidin-1-yl)-3-methyl-8H-isoquinolin-7-one.
What is the SMILES notation for 3-ethyl-6-ethynyl-5-(1-hydroxy-4-methoxy-4-methylpiperidin-1-ium-1-yl)-8H-isoquinolin-7-one;3-ethyl-6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-2-ium-7-one;3-ethyl-6-ethynyl-5-(4-hydroxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-8H-isoquinolin-2-ium-7-one;6-ethynyl-3-(hydroxymethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-5-(4-hydroxy-4-methylpiperidin-1-yl)-3-methyl-8H-isoquinolin-7-one?
The canonical SMILES for 3-ethyl-6-ethynyl-5-(1-hydroxy-4-methoxy-4-methylpiperidin-1-ium-1-yl)-8H-isoquinolin-7-one;3-ethyl-6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-2-ium-7-one;3-ethyl-6-ethynyl-5-(4-hydroxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-8H-isoquinolin-2-ium-7-one;6-ethynyl-3-(hydroxymethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-5-(4-hydroxy-4-methylpiperidin-1-yl)-3-methyl-8H-isoquinolin-7-one is C#CC1=C(N2CCC(C)(O)CC2)c2cc(C)ncc2CC1=O.C#CC1=C(N2CCC(C)(O)CC2)c2cc(CC)ncc2CC1=O.C#CC1=C(N2CCC(C)(OC)CC2)c2cc(C)[n+](O)cc2CC1=O.C#CC1=C(N2CCC(C)(OC)CC2)c2cc(CC)[n+](O)cc2CC1=O.C#CC1=C(N2CCC(C)(OC)CC2)c2cc(CO)ncc2CC1=O.C#CC1=C([N+]2(O)CCC(C)(OC)CC2)c2cc(CC)ncc2CC1=O.
What is the InChIKey of 3-ethyl-6-ethynyl-5-(1-hydroxy-4-methoxy-4-methylpiperidin-1-ium-1-yl)-8H-isoquinolin-7-one;3-ethyl-6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-2-ium-7-one;3-ethyl-6-ethynyl-5-(4-hydroxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-8H-isoquinolin-2-ium-7-one;6-ethynyl-3-(hydroxymethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-5-(4-hydroxy-4-methylpiperidin-1-yl)-3-methyl-8H-isoquinolin-7-one?
The InChIKey is NLBKKFVQTUOLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H25N2O3.C19H23N2O3.C19H22N2O3.C19H22N2O2.C18H20N2O2/c1-5-15-12-17-14(13-21-15)11-18(23)16(6-2)19(17)22(24)9-7-20(3,25-4)8-10-22;1-5-15-12-17-14(13-22(15)24)11-18(23)16(6-2)19(17)21-9-7-20(3,25-4)8-10-21;1-5-15-17(22)11-14-12-21(23)13(2)10-16(14)18(15)20-8-6-19(3,24-4)7-9-20;1-4-15-17(23)9-13-11-20-14(12-22)10-16(13)18(15)21-7-5-19(2,24-3)6-8-21;1-4-14-11-16-13(12-20-14)10-17(22)15(5-2)18(16)21-8-6-19(3,23)7-9-21;1-4-14-16(21)10-13-11-19-12(2)9-15(13)17(14)20-7-5-18(3,22)6-8-20/h2*2,12-13,24H,5,7-11H2,1,3-4H3;1,10,12,23H,6-9,11H2,2-4H3;1,10-11,22H,5-9,12H2,2-3H3;2,11-12,23H,4,6-10H2,1,3H3;1,9,11,22H,5-8,10H2,2-3H3/q3*+1;;;.
What are the key properties of 3-ethyl-6-ethynyl-5-(1-hydroxy-4-methoxy-4-methylpiperidin-1-ium-1-yl)-8H-isoquinolin-7-one;3-ethyl-6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-2-ium-7-one;3-ethyl-6-ethynyl-5-(4-hydroxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-8H-isoquinolin-2-ium-7-one;6-ethynyl-3-(hydroxymethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-5-(4-hydroxy-4-methylpiperidin-1-yl)-3-methyl-8H-isoquinolin-7-one?
3-ethyl-6-ethynyl-5-(1-hydroxy-4-methoxy-4-methylpiperidin-1-ium-1-yl)-8H-isoquinolin-7-one;3-ethyl-6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-2-ium-7-one;3-ethyl-6-ethynyl-5-(4-hydroxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-8H-isoquinolin-2-ium-7-one;6-ethynyl-3-(hydroxymethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-5-(4-hydroxy-4-methylpiperidin-1-yl)-3-methyl-8H-isoquinolin-7-one has a molecular weight of 1943.43 g/mol, XLogP of 10.96, 14 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-ethynyl-5-(1-hydroxy-4-methoxy-4-methylpiperidin-1-ium-1-yl)-8H-isoquinolin-7-one;3-ethyl-6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-2-ium-7-one;3-ethyl-6-ethynyl-5-(4-hydroxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-8H-isoquinolin-2-ium-7-one;6-ethynyl-3-(hydroxymethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-5-(4-hydroxy-4-methylpiperidin-1-yl)-3-methyl-8H-isoquinolin-7-one is sourced from PubChem (CID 165036393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).