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

C24H28N2O4 — CID 43832371

IUPAC3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,5-dione
SMILESCOc1cc2c(cc1OC)CN(C1CC(=O)N(c3ccc(C(C)C)cc3)C1=O)CC2
InChIInChI=1S/C24H28N2O4/c1-15(2)16-5-7-19(8-6-16)26-23(27)13-20(24(26)28)25-10-9-17-11-21(29-3)22(30-4)12-18(17)14-25/h5-8,11-12,15,20H,9-10,13-14H2,1-4H3
InChIKeyYFMBKCZVAYJCGB-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.52
Rot. Bonds5

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

3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,5-dione (PubChem CID 43832371) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,5-dione
PubChem CID43832371
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,5-dione
SMILESCOc1cc2c(cc1OC)CN(C1CC(=O)N(c3ccc(C(C)C)cc3)C1=O)CC2
InChIInChI=1S/C24H28N2O4/c1-15(2)16-5-7-19(8-6-16)26-23(27)13-20(24(26)28)25-10-9-17-11-21(29-3)22(30-4)12-18(17)14-25/h5-8,11-12,15,20H,9-10,13-14H2,1-4H3
InChIKeyYFMBKCZVAYJCGB-UHFFFAOYSA-N
XLogP3.52
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,5-dione (CID 43832371) is 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,5-dione is COc1cc2c(cc1OC)CN(C1CC(=O)N(c3ccc(C(C)C)cc3)C1=O)CC2.
What is the InChIKey of 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,5-dione?
The InChIKey is YFMBKCZVAYJCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-15(2)16-5-7-19(8-6-16)26-23(27)13-20(24(26)28)25-10-9-17-11-21(29-3)22(30-4)12-18(17)14-25/h5-8,11-12,15,20H,9-10,13-14H2,1-4H3.
What are the key properties of 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,5-dione?
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,5-dione has a molecular weight of 408.50 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 43832371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).