3-(1,1-dideuterioethyl)-6-ethynyl-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one

C20H24N2O2 — CID 165083479

IUPAC3-(1,1-dideuterioethyl)-6-ethynyl-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one
SMILES[2H]C([2H])(C)c1cc2c(cn1)CC(=O)C(C#C)=C2N1CCC(C)(OC)CC1
InChIInChI=1S/C20H24N2O2/c1-5-15-12-17-14(13-21-15)11-18(23)16(6-2)19(17)22-9-7-20(3,24-4)8-10-22/h2,12-13H,5,7-11H2,1,3-4H3/i5D2
InChIKeyPVAOSYNEMQNYQX-BFWBPSQCSA-N
MW326.44 g/mol
LogP2.61
Rot. Bonds3

About 3-(1,1-dideuterioethyl)-6-ethynyl-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one

3-(1,1-dideuterioethyl)-6-ethynyl-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one (PubChem CID 165083479) has the molecular formula C20H24N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 3-(1,1-dideuterioethyl)-6-ethynyl-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one.

Molecular Properties

Compound Name3-(1,1-dideuterioethyl)-6-ethynyl-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one
PubChem CID165083479
Molecular FormulaC20H24N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name3-(1,1-dideuterioethyl)-6-ethynyl-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one
SMILES[2H]C([2H])(C)c1cc2c(cn1)CC(=O)C(C#C)=C2N1CCC(C)(OC)CC1
InChIInChI=1S/C20H24N2O2/c1-5-15-12-17-14(13-21-15)11-18(23)16(6-2)19(17)22-9-7-20(3,24-4)8-10-22/h2,12-13H,5,7-11H2,1,3-4H3/i5D2
InChIKeyPVAOSYNEMQNYQX-BFWBPSQCSA-N
XLogP2.61
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1,1-dideuterioethyl)-6-ethynyl-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one with MolForge

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Related Compounds

3-ethyl-6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-2-ium-7-one
CID 165036399
[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
5-(6-azaspiro[2.5]octan-6-yl)-3-(dimethylamino)-6-ethynyl-8H-isoquinolin-7-one
CID 158976114
5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-3-propan-2-yl-8H-isoquinoline-6-carbonitrile
CID 165081528
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
3-(1-hydroxy-2-methylpropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
CID 157364463
5-(7-azaspiro[3.5]nonan-7-yl)-3-(dimethylamino)-6-ethynyl-8H-isoquinolin-7-one
CID 158606730
5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one
CID 157246558
ethyl 2-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate
CID 157364464
7-ethyl-1-(4-methoxy-4-methylpiperidin-1-yl)-3-oxo-4H-naphthalene-2-carbonitrile
CID 163949889
5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one
CID 157319199
2-ethenyl-7-ethynyl-8-(4-methoxy-4-methylpiperidin-1-yl)-5H-quinolin-6-one
CID 165092403

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dideuterioethyl)-6-ethynyl-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one?
The IUPAC name of 3-(1,1-dideuterioethyl)-6-ethynyl-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one (CID 165083479) is 3-(1,1-dideuterioethyl)-6-ethynyl-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one.
What is the SMILES notation for 3-(1,1-dideuterioethyl)-6-ethynyl-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one?
The canonical SMILES for 3-(1,1-dideuterioethyl)-6-ethynyl-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one is [2H]C([2H])(C)c1cc2c(cn1)CC(=O)C(C#C)=C2N1CCC(C)(OC)CC1.
What is the InChIKey of 3-(1,1-dideuterioethyl)-6-ethynyl-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one?
The InChIKey is PVAOSYNEMQNYQX-BFWBPSQCSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-5-15-12-17-14(13-21-15)11-18(23)16(6-2)19(17)22-9-7-20(3,24-4)8-10-22/h2,12-13H,5,7-11H2,1,3-4H3/i5D2.
What are the key properties of 3-(1,1-dideuterioethyl)-6-ethynyl-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one?
3-(1,1-dideuterioethyl)-6-ethynyl-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one has a molecular weight of 326.44 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dideuterioethyl)-6-ethynyl-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one is sourced from PubChem (CID 165083479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).