2-[(2R)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-yl]isoindole-1,3-dione

C22H25N2O4+ — CID 6978163

IUPAC2-[(2R)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-yl]isoindole-1,3-dione
SMILESCOc1cc2c(cc1OC)C[NH+](C[C@@H](C)N1C(=O)c3ccccc3C1=O)CC2
InChIInChI=1S/C22H24N2O4/c1-14(24-21(25)17-6-4-5-7-18(17)22(24)26)12-23-9-8-15-10-19(27-2)20(28-3)11-16(15)13-23/h4-7,10-11,14H,8-9,12-13H2,1-3H3/p+1/t14-/m1/s1
InChIKeyWQMSBOMDUUDBEU-CQSZACIVSA-O
MW381.45 g/mol
LogP1.33
Rot. Bonds5

About 2-[(2R)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-yl]isoindole-1,3-dione

2-[(2R)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-yl]isoindole-1,3-dione (PubChem CID 6978163) has the molecular formula C22H25N2O4+ and a molecular weight of 381.45 g/mol. Its IUPAC name is 2-[(2R)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2R)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-yl]isoindole-1,3-dione
PubChem CID6978163
Molecular FormulaC22H25N2O4+
Molecular Weight381.45 g/mol
Exact Mass381.18
IUPAC Name2-[(2R)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-yl]isoindole-1,3-dione
SMILESCOc1cc2c(cc1OC)C[NH+](C[C@@H](C)N1C(=O)c3ccccc3C1=O)CC2
InChIInChI=1S/C22H24N2O4/c1-14(24-21(25)17-6-4-5-7-18(17)22(24)26)12-23-9-8-15-10-19(27-2)20(28-3)11-16(15)13-23/h4-7,10-11,14H,8-9,12-13H2,1-3H3/p+1/t14-/m1/s1
InChIKeyWQMSBOMDUUDBEU-CQSZACIVSA-O
XLogP1.33
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.33
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

(1S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-phenylethanol
CID 2115105
2-(1H-indol-3-ylmethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 2057057
6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7446326
2-[(2R,4R)-4-(1,3-dioxoisoindol-2-yl)pentan-2-yl]isoindole-1,3-dione
CID 100990759
2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 3275000
1-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-4-methylpiperidine-2,6-dione
CID 9236447
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 8760578
(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]-4-ethyl-5-(2-methylphenyl)-1,2,4-triazole-3-thione
CID 9236596
6,7-dimethoxy-2-(pyren-1-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7444912
1-(3,4-dimethoxyphenyl)propan-2-amine;2-[1-(3,4-dimethoxyphenyl)propan-2-yl]isoindole-1,3-dione
CID 159156750
1-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]imidazolidin-2-one
CID 8760544

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2R)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-yl]isoindole-1,3-dione (CID 6978163) is 2-[(2R)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2R)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2R)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-yl]isoindole-1,3-dione is COc1cc2c(cc1OC)C[NH+](C[C@@H](C)N1C(=O)c3ccccc3C1=O)CC2.
What is the InChIKey of 2-[(2R)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-yl]isoindole-1,3-dione?
The InChIKey is WQMSBOMDUUDBEU-CQSZACIVSA-O. The full InChI is InChI=1S/C22H24N2O4/c1-14(24-21(25)17-6-4-5-7-18(17)22(24)26)12-23-9-8-15-10-19(27-2)20(28-3)11-16(15)13-23/h4-7,10-11,14H,8-9,12-13H2,1-3H3/p+1/t14-/m1/s1.
What are the key properties of 2-[(2R)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-yl]isoindole-1,3-dione?
2-[(2R)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-yl]isoindole-1,3-dione has a molecular weight of 381.45 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 6978163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).