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

C20H25N2O3+ — CID 165036399

IUPAC3-ethyl-6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-2-ium-7-one
SMILESC#CC1=C(N2CCC(C)(OC)CC2)c2cc(CC)[n+](O)cc2CC1=O
InChIInChI=1S/C20H25N2O3/c1-5-15-12-17-14(13-22(15)24)11-18(23)16(6-2)19(17)21-9-7-20(3,25-4)8-10-21/h2,12-13,24H,5,7-11H2,1,3-4H3/q+1
InChIKeyTYMNZRJRKGKOPH-UHFFFAOYSA-N
MW341.43 g/mol
LogP1.74
Rot. Bonds3

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

3-ethyl-6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-2-ium-7-one (PubChem CID 165036399) has the molecular formula C20H25N2O3+ and a molecular weight of 341.43 g/mol. Its IUPAC name is 3-ethyl-6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-2-ium-7-one.

Molecular Properties

Compound Name3-ethyl-6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-2-ium-7-one
PubChem CID165036399
Molecular FormulaC20H25N2O3+
Molecular Weight341.43 g/mol
Exact Mass341.19
IUPAC Name3-ethyl-6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-2-ium-7-one
SMILESC#CC1=C(N2CCC(C)(OC)CC2)c2cc(CC)[n+](O)cc2CC1=O
InChIInChI=1S/C20H25N2O3/c1-5-15-12-17-14(13-22(15)24)11-18(23)16(6-2)19(17)21-9-7-20(3,25-4)8-10-21/h2,12-13,24H,5,7-11H2,1,3-4H3/q+1
InChIKeyTYMNZRJRKGKOPH-UHFFFAOYSA-N
XLogP1.74
TPSA53.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,1-dideuterioethyl)-6-ethynyl-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one
CID 165083479
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
7-ethyl-1-(4-methoxy-4-methylpiperidin-1-yl)-3-oxo-4H-naphthalene-2-carbonitrile
CID 163949889
[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
3-(1-hydroxy-2-methylpropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
CID 157364463
7-(2-methoxyethoxy)-1-(4-methoxy-4-methylpiperidin-1-yl)-3-oxo-4H-naphthalene-2-carbonitrile
CID 163616428
5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-3-propan-2-yl-8H-isoquinoline-6-carbonitrile
CID 165081528
ethyl 2-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate
CID 157364464
7-ethynyl-8-(4-methoxy-4-methylpiperidin-1-yl)-2-[3-(1-methylpiperidin-4-yl)propanoyl]-5H-quinolin-6-one
CID 165027304
5-(6-azaspiro[2.5]octan-6-yl)-3-(dimethylamino)-6-ethynyl-8H-isoquinolin-7-one
CID 158976114
5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one
CID 157319199
5-(7-azaspiro[3.5]nonan-7-yl)-3-(dimethylamino)-6-ethynyl-8H-isoquinolin-7-one
CID 158606730

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-2-ium-7-one?
The IUPAC name of 3-ethyl-6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-2-ium-7-one (CID 165036399) is 3-ethyl-6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-2-ium-7-one.
What is the SMILES notation for 3-ethyl-6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-2-ium-7-one?
The canonical SMILES for 3-ethyl-6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-2-ium-7-one is C#CC1=C(N2CCC(C)(OC)CC2)c2cc(CC)[n+](O)cc2CC1=O.
What is the InChIKey of 3-ethyl-6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-2-ium-7-one?
The InChIKey is TYMNZRJRKGKOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N2O3/c1-5-15-12-17-14(13-22(15)24)11-18(23)16(6-2)19(17)21-9-7-20(3,25-4)8-10-21/h2,12-13,24H,5,7-11H2,1,3-4H3/q+1.
What are the key properties of 3-ethyl-6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-2-ium-7-one?
3-ethyl-6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-2-ium-7-one has a molecular weight of 341.43 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-2-ium-7-one is sourced from PubChem (CID 165036399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).