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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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).