2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione

C20H27N2O4+ — CID 9206482

IUPAC2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione
SMILESCOc1cc2c(cc1OC)C[NH+](CN1C(=O)CC3(CCCC3)C1=O)CC2
InChIInChI=1S/C20H26N2O4/c1-25-16-9-14-5-8-21(12-15(14)10-17(16)26-2)13-22-18(23)11-20(19(22)24)6-3-4-7-20/h9-10H,3-8,11-13H2,1-2H3/p+1
InChIKeyQYSIYNIIUJUNGB-UHFFFAOYSA-O
MW359.45 g/mol
LogP0.92
Rot. Bonds4

About 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione

2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione (PubChem CID 9206482) has the molecular formula C20H27N2O4+ and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione.

Molecular Properties

Compound Name2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione
PubChem CID9206482
Molecular FormulaC20H27N2O4+
Molecular Weight359.45 g/mol
Exact Mass359.20
IUPAC Name2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione
SMILESCOc1cc2c(cc1OC)C[NH+](CN1C(=O)CC3(CCCC3)C1=O)CC2
InChIInChI=1S/C20H26N2O4/c1-25-16-9-14-5-8-21(12-15(14)10-17(16)26-2)13-22-18(23)11-20(19(22)24)6-3-4-7-20/h9-10H,3-8,11-13H2,1-2H3/p+1
InChIKeyQYSIYNIIUJUNGB-UHFFFAOYSA-O
XLogP0.92
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 50.92
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

1-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-4-methylpiperidine-2,6-dione
CID 9236447
2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione
CID 9285187
(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-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-2-azaspiro[4.5]decane-1,3-dione
CID 47011702
2-[(3-bromo-4-methoxyphenyl)methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 17477501
2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 9360867
2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 9236570
2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 9243472
2-[(2R)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-yl]isoindole-1,3-dione
CID 6978163
(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)methyl-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 9235710
1-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]imidazolidin-2-one
CID 8760544
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-prop-2-ynylacetamide
CID 8786631

Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione?
The IUPAC name of 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione (CID 9206482) is 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione.
What is the SMILES notation for 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione?
The canonical SMILES for 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione is COc1cc2c(cc1OC)C[NH+](CN1C(=O)CC3(CCCC3)C1=O)CC2.
What is the InChIKey of 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione?
The InChIKey is QYSIYNIIUJUNGB-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N2O4/c1-25-16-9-14-5-8-21(12-15(14)10-17(16)26-2)13-22-18(23)11-20(19(22)24)6-3-4-7-20/h9-10H,3-8,11-13H2,1-2H3/p+1.
What are the key properties of 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione?
2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione has a molecular weight of 359.45 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione is sourced from PubChem (CID 9206482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).