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

C23H26N2O4 — CID 7660211

IUPAC(3S)-3-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-methylphenyl)pyrrolidine-2,5-dione
SMILESCOc1cc2c(cc1OC)[C@@H](C)N([C@H]1CC(=O)N(c3ccc(C)cc3)C1=O)CC2
InChIInChI=1S/C23H26N2O4/c1-14-5-7-17(8-6-14)25-22(26)13-19(23(25)27)24-10-9-16-11-20(28-3)21(29-4)12-18(16)15(24)2/h5-8,11-12,15,19H,9-10,13H2,1-4H3/t15-,19+/m1/s1
InChIKeyPUMVXOHJUNWCMM-BEFAXECRSA-N
MW394.47 g/mol
LogP3.26
Rot. Bonds4

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

(3S)-3-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-methylphenyl)pyrrolidine-2,5-dione (PubChem CID 7660211) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (3S)-3-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-methylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-methylphenyl)pyrrolidine-2,5-dione
PubChem CID7660211
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name(3S)-3-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-methylphenyl)pyrrolidine-2,5-dione
SMILESCOc1cc2c(cc1OC)[C@@H](C)N([C@H]1CC(=O)N(c3ccc(C)cc3)C1=O)CC2
InChIInChI=1S/C23H26N2O4/c1-14-5-7-17(8-6-14)25-22(26)13-19(23(25)27)24-10-9-16-11-20(28-3)21(29-4)12-18(16)15(24)2/h5-8,11-12,15,19H,9-10,13H2,1-4H3/t15-,19+/m1/s1
InChIKeyPUMVXOHJUNWCMM-BEFAXECRSA-N
XLogP3.26
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.26
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-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2,3-dimethylphenyl)pyrrolidine-2,5-dione
CID 11912729
(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-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(3,5-dimethylphenyl)pyrrolidine-2,5-dione
CID 30467723
(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
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,5-dione
CID 43832371
(1R)-6,7-dimethoxy-1-methyl-2-[(R)-(4-methylphenyl)sulfinyl]-3,4-dihydro-1H-isoquinoline
CID 11371387
6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 22646
ethyl 4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 43832153

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-methylphenyl)pyrrolidine-2,5-dione (CID 7660211) is (3S)-3-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-methylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-methylphenyl)pyrrolidine-2,5-dione is COc1cc2c(cc1OC)[C@@H](C)N([C@H]1CC(=O)N(c3ccc(C)cc3)C1=O)CC2.
What is the InChIKey of (3S)-3-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The InChIKey is PUMVXOHJUNWCMM-BEFAXECRSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-14-5-7-17(8-6-14)25-22(26)13-19(23(25)27)24-10-9-16-11-20(28-3)21(29-4)12-18(16)15(24)2/h5-8,11-12,15,19H,9-10,13H2,1-4H3/t15-,19+/m1/s1.
What are the key properties of (3S)-3-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-methylphenyl)pyrrolidine-2,5-dione?
(3S)-3-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-methylphenyl)pyrrolidine-2,5-dione has a molecular weight of 394.47 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-methylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 7660211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).