3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione

C26H30N2O3S — CID 45174758

IUPAC3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
SMILESO=C(CC1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C26H30N2O3S/c29-23(27-13-12-19-7-4-5-8-20(19)17-27)15-26(21-9-2-1-3-10-21)16-24(30)28(25(26)31)18-22-11-6-14-32-22/h1-3,6,9-11,14,19-20H,4-5,7-8,12-13,15-18H2/t19-,20-,26?/m0/s1
InChIKeyDQURCDHZDQZVST-JRPFNRNASA-N
MW450.60 g/mol
LogP4.37
Rot. Bonds5

About 3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione

3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione (PubChem CID 45174758) has the molecular formula C26H30N2O3S and a molecular weight of 450.60 g/mol. Its IUPAC name is 3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
PubChem CID45174758
Molecular FormulaC26H30N2O3S
Molecular Weight450.60 g/mol
Exact Mass450.20
IUPAC Name3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
SMILESO=C(CC1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C26H30N2O3S/c29-23(27-13-12-19-7-4-5-8-20(19)17-27)15-26(21-9-2-1-3-10-21)16-24(30)28(25(26)31)18-22-11-6-14-32-22/h1-3,6,9-11,14,19-20H,4-5,7-8,12-13,15-18H2/t19-,20-,26?/m0/s1
InChIKeyDQURCDHZDQZVST-JRPFNRNASA-N
XLogP4.37
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione with MolForge

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Related Compounds

(3R)-3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
CID 42437414
(3R)-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
CID 42318183
(3R)-3-[2-oxo-2-[(2S)-2-pyridin-2-ylpiperidin-1-yl]ethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
CID 42278222
(3R)-3-[2-[(5R)-7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
CID 51901271
2-[(3S)-2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[[(2S)-oxan-2-yl]methyl]acetamide
CID 42538014
2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(2-phenylethyl)acetamide
CID 45181207
(3S)-1-(cyclohexylmethyl)-3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione
CID 42483067
2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-N-propan-2-ylacetamide
CID 45181634
1-(cyclohexylmethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione
CID 45174557
2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)-N-propylacetamide
CID 45170624
2-[(3S)-2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-N-propylacetamide
CID 42320128
1-(cyclohexylmethyl)-3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione
CID 45172528

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione (CID 45174758) is 3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione is O=C(CC1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O)N1CC[C@@H]2CCCC[C@H]2C1.
What is the InChIKey of 3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione?
The InChIKey is DQURCDHZDQZVST-JRPFNRNASA-N. The full InChI is InChI=1S/C26H30N2O3S/c29-23(27-13-12-19-7-4-5-8-20(19)17-27)15-26(21-9-2-1-3-10-21)16-24(30)28(25(26)31)18-22-11-6-14-32-22/h1-3,6,9-11,14,19-20H,4-5,7-8,12-13,15-18H2/t19-,20-,26?/m0/s1.
What are the key properties of 3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione?
3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione has a molecular weight of 450.60 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 45174758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).