3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione

C20H26N2O3 — CID 2929617

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)CC(N3CCCC4CCCCC43)C2=O)cc1
InChIInChI=1S/C20H26N2O3/c1-25-16-10-8-15(9-11-16)22-19(23)13-18(20(22)24)21-12-4-6-14-5-2-3-7-17(14)21/h8-11,14,17-18H,2-7,12-13H2,1H3
InChIKeyWWHFQRGCCRXFNB-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.98
Rot. Bonds3

About 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione

3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 2929617) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
PubChem CID2929617
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)CC(N3CCCC4CCCCC43)C2=O)cc1
InChIInChI=1S/C20H26N2O3/c1-25-16-10-8-15(9-11-16)22-19(23)13-18(20(22)24)21-12-4-6-14-5-2-3-7-17(14)21/h8-11,14,17-18H,2-7,12-13H2,1H3
InChIKeyWWHFQRGCCRXFNB-UHFFFAOYSA-N
XLogP2.98
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione (CID 2929617) is 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione is COc1ccc(N2C(=O)CC(N3CCCC4CCCCC43)C2=O)cc1.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is WWHFQRGCCRXFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-25-16-10-8-15(9-11-16)22-19(23)13-18(20(22)24)21-12-4-6-14-5-2-3-7-17(14)21/h8-11,14,17-18H,2-7,12-13H2,1H3.
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 342.44 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2929617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).