1-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-4-methylpiperidine-2,6-dione

C20H29N2O4+ — CID 9236447

IUPAC1-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-4-methylpiperidine-2,6-dione
SMILESCCC1(C)CC(=O)N(C[NH+]2CCc3cc(OC)c(OC)cc3C2)C(=O)C1
InChIInChI=1S/C20H28N2O4/c1-5-20(2)10-18(23)22(19(24)11-20)13-21-7-6-14-8-16(25-3)17(26-4)9-15(14)12-21/h8-9H,5-7,10-13H2,1-4H3/p+1
InChIKeyNWMBCLVHYGAPGZ-UHFFFAOYSA-O
MW361.46 g/mol
LogP1.17
Rot. Bonds5

About 1-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-4-methylpiperidine-2,6-dione

1-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-4-methylpiperidine-2,6-dione (PubChem CID 9236447) has the molecular formula C20H29N2O4+ and a molecular weight of 361.46 g/mol. Its IUPAC name is 1-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-4-methylpiperidine-2,6-dione.

Molecular Properties

Compound Name1-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-4-methylpiperidine-2,6-dione
PubChem CID9236447
Molecular FormulaC20H29N2O4+
Molecular Weight361.46 g/mol
Exact Mass361.21
IUPAC Name1-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-4-methylpiperidine-2,6-dione
SMILESCCC1(C)CC(=O)N(C[NH+]2CCc3cc(OC)c(OC)cc3C2)C(=O)C1
InChIInChI=1S/C20H28N2O4/c1-5-20(2)10-18(23)22(19(24)11-20)13-21-7-6-14-8-16(25-3)17(26-4)9-15(14)12-21/h8-9H,5-7,10-13H2,1-4H3/p+1
InChIKeyNWMBCLVHYGAPGZ-UHFFFAOYSA-O
XLogP1.17
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 9206482
(5S)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 7911332
2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 9236570
1-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]indole-2,3-dione
CID 9319325
2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-5-(2-methylphenyl)-1,2,4-triazole-3-thione
CID 9236596
2-[(2R)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-yl]isoindole-1,3-dione
CID 6978163
1-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]imidazolidin-2-one
CID 8760544
6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7446326
2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 3275000
ethyl 2-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-sulfanylidene-1,3-thiazol-4-yl]acetate
CID 9236422
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-prop-2-ynylacetamide
CID 8786631
(1S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-phenylethanol
CID 2115105

Frequently Asked Questions

What is the IUPAC name of 1-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-4-methylpiperidine-2,6-dione?
The IUPAC name of 1-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-4-methylpiperidine-2,6-dione (CID 9236447) is 1-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-4-methylpiperidine-2,6-dione.
What is the SMILES notation for 1-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-4-methylpiperidine-2,6-dione?
The canonical SMILES for 1-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-4-methylpiperidine-2,6-dione is CCC1(C)CC(=O)N(C[NH+]2CCc3cc(OC)c(OC)cc3C2)C(=O)C1.
What is the InChIKey of 1-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-4-methylpiperidine-2,6-dione?
The InChIKey is NWMBCLVHYGAPGZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H28N2O4/c1-5-20(2)10-18(23)22(19(24)11-20)13-21-7-6-14-8-16(25-3)17(26-4)9-15(14)12-21/h8-9H,5-7,10-13H2,1-4H3/p+1.
What are the key properties of 1-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-4-methylpiperidine-2,6-dione?
1-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-4-methylpiperidine-2,6-dione has a molecular weight of 361.46 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-4-methylpiperidine-2,6-dione is sourced from PubChem (CID 9236447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).