(3R)-1-(1,3-benzodioxol-5-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione

C22H22N2O6 — CID 98299744

IUPAC(3R)-1-(1,3-benzodioxol-5-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
SMILESCOc1cc2c(cc1OC)CN([C@@H]1CC(=O)N(c3ccc4c(c3)OCO4)C1=O)CC2
InChIInChI=1S/C22H22N2O6/c1-27-18-7-13-5-6-23(11-14(13)8-19(18)28-2)16-10-21(25)24(22(16)26)15-3-4-17-20(9-15)30-12-29-17/h3-4,7-9,16H,5-6,10-12H2,1-2H3/t16-/m1/s1
InChIKeyCRBGNKHOCCAQKF-MRXNPFEDSA-N
MW410.43 g/mol
LogP2.12
Rot. Bonds4

About (3R)-1-(1,3-benzodioxol-5-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione

(3R)-1-(1,3-benzodioxol-5-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione (PubChem CID 98299744) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is (3R)-1-(1,3-benzodioxol-5-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-(1,3-benzodioxol-5-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
PubChem CID98299744
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name(3R)-1-(1,3-benzodioxol-5-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
SMILESCOc1cc2c(cc1OC)CN([C@@H]1CC(=O)N(c3ccc4c(c3)OCO4)C1=O)CC2
InChIInChI=1S/C22H22N2O6/c1-27-18-7-13-5-6-23(11-14(13)8-19(18)28-2)16-10-21(25)24(22(16)26)15-3-4-17-20(9-15)30-12-29-17/h3-4,7-9,16H,5-6,10-12H2,1-2H3/t16-/m1/s1
InChIKeyCRBGNKHOCCAQKF-MRXNPFEDSA-N
XLogP2.12
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dichlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
CID 43832211
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,5-dione
CID 43832371
(3R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(3,5-dimethylphenyl)pyrrolidine-2,5-dione
CID 30467723
dimethyl 5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate
CID 43832154
(3S)-1-(2-chlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
CID 30467864
(3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione
CID 2492195
ethyl 4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 43832153
(3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-nitrophenyl)pyrrolidine-2,5-dione
CID 30468032
(3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperidin-1-yl)pyrrolidine-2,5-dione
CID 27523171
1-(1,3-benzodioxol-5-yl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 43865620
(3R)-1-(1,3-benzodioxol-5-yl)-3-morpholin-4-ylpyrrolidine-2,5-dione
CID 7126435
(3R)-1-(1,3-benzodioxol-5-yl)-3-[4-(4-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 7305222

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1,3-benzodioxol-5-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-(1,3-benzodioxol-5-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione (CID 98299744) is (3R)-1-(1,3-benzodioxol-5-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-(1,3-benzodioxol-5-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-(1,3-benzodioxol-5-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione is COc1cc2c(cc1OC)CN([C@@H]1CC(=O)N(c3ccc4c(c3)OCO4)C1=O)CC2.
What is the InChIKey of (3R)-1-(1,3-benzodioxol-5-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione?
The InChIKey is CRBGNKHOCCAQKF-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-27-18-7-13-5-6-23(11-14(13)8-19(18)28-2)16-10-21(25)24(22(16)26)15-3-4-17-20(9-15)30-12-29-17/h3-4,7-9,16H,5-6,10-12H2,1-2H3/t16-/m1/s1.
What are the key properties of (3R)-1-(1,3-benzodioxol-5-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione?
(3R)-1-(1,3-benzodioxol-5-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione has a molecular weight of 410.43 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(1,3-benzodioxol-5-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 98299744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).