(3S)-3-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2,3-dimethylphenyl)pyrrolidine-2,5-dione

C24H28N2O4 — CID 11912729

IUPAC(3S)-3-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2,3-dimethylphenyl)pyrrolidine-2,5-dione
SMILESCOc1cc2c(cc1OC)[C@H](C)N([C@H]1CC(=O)N(c3cccc(C)c3C)C1=O)CC2
InChIInChI=1S/C24H28N2O4/c1-14-7-6-8-19(15(14)2)26-23(27)13-20(24(26)28)25-10-9-17-11-21(29-4)22(30-5)12-18(17)16(25)3/h6-8,11-12,16,20H,9-10,13H2,1-5H3/t16-,20-/m0/s1
InChIKeyGQLRENDWKGVWJH-JXFKEZNVSA-N
MW408.50 g/mol
LogP3.57
Rot. Bonds4

About (3S)-3-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2,3-dimethylphenyl)pyrrolidine-2,5-dione

(3S)-3-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2,3-dimethylphenyl)pyrrolidine-2,5-dione (PubChem CID 11912729) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is (3S)-3-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2,3-dimethylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2,3-dimethylphenyl)pyrrolidine-2,5-dione
PubChem CID11912729
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name(3S)-3-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2,3-dimethylphenyl)pyrrolidine-2,5-dione
SMILESCOc1cc2c(cc1OC)[C@H](C)N([C@H]1CC(=O)N(c3cccc(C)c3C)C1=O)CC2
InChIInChI=1S/C24H28N2O4/c1-14-7-6-8-19(15(14)2)26-23(27)13-20(24(26)28)25-10-9-17-11-21(29-4)22(30-5)12-18(17)16(25)3/h6-8,11-12,16,20H,9-10,13H2,1-5H3/t16-,20-/m0/s1
InChIKeyGQLRENDWKGVWJH-JXFKEZNVSA-N
XLogP3.57
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 7660211
(3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione
CID 2492195
(3R)-3-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione
CID 1378154
(3S)-3-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione
CID 124719266
(3R)-3-[(1R)-1-(4-hydroxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione
CID 6555788
(3R)-3-[(1R)-1-(4-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione
CID 6555771
(3S)-3-[(1S)-1-(4-hydroxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione
CID 1378530
(3R)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione
CID 2126419
(3S)-1-(2-chlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
CID 30467864
(3R)-1-[4-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione
CID 99736666
(3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-nitrophenyl)pyrrolidine-2,5-dione
CID 30468032
16,17-dimethoxy-2-methyl-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaene
CID 71110289

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2,3-dimethylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2,3-dimethylphenyl)pyrrolidine-2,5-dione (CID 11912729) is (3S)-3-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2,3-dimethylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2,3-dimethylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2,3-dimethylphenyl)pyrrolidine-2,5-dione is COc1cc2c(cc1OC)[C@H](C)N([C@H]1CC(=O)N(c3cccc(C)c3C)C1=O)CC2.
What is the InChIKey of (3S)-3-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2,3-dimethylphenyl)pyrrolidine-2,5-dione?
The InChIKey is GQLRENDWKGVWJH-JXFKEZNVSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-14-7-6-8-19(15(14)2)26-23(27)13-20(24(26)28)25-10-9-17-11-21(29-4)22(30-5)12-18(17)16(25)3/h6-8,11-12,16,20H,9-10,13H2,1-5H3/t16-,20-/m0/s1.
What are the key properties of (3S)-3-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2,3-dimethylphenyl)pyrrolidine-2,5-dione?
(3S)-3-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2,3-dimethylphenyl)pyrrolidine-2,5-dione has a molecular weight of 408.50 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2,3-dimethylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 11912729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).