1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]pyrrolidine-2,5-dione

C24H33NO5S — CID 11178371

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(CCN2C(=O)CC(SC[C@]34CC[C@H](C[C@H]3O)C4(C)C)C2=O)cc1OC
InChIInChI=1S/C24H33NO5S/c1-23(2)16-7-9-24(23,20(26)12-16)14-31-19-13-21(27)25(22(19)28)10-8-15-5-6-17(29-3)18(11-15)30-4/h5-6,11,16,19-20,26H,7-10,12-14H2,1-4H3/t16-,19?,20-,24-/m1/s1
InChIKeyWQKPDWCMWKGWOK-OJWINJRWSA-N
MW447.60 g/mol
LogP3.29
Rot. Bonds8

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]pyrrolidine-2,5-dione

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]pyrrolidine-2,5-dione (PubChem CID 11178371) has the molecular formula C24H33NO5S and a molecular weight of 447.60 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]pyrrolidine-2,5-dione
PubChem CID11178371
Molecular FormulaC24H33NO5S
Molecular Weight447.60 g/mol
Exact Mass447.21
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(CCN2C(=O)CC(SC[C@]34CC[C@H](C[C@H]3O)C4(C)C)C2=O)cc1OC
InChIInChI=1S/C24H33NO5S/c1-23(2)16-7-9-24(23,20(26)12-16)14-31-19-13-21(27)25(22(19)28)10-8-15-5-6-17(29-3)18(11-15)30-4/h5-6,11,16,19-20,26H,7-10,12-14H2,1-4H3/t16-,19?,20-,24-/m1/s1
InChIKeyWQKPDWCMWKGWOK-OJWINJRWSA-N
XLogP3.29
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]pyrrolidine-2,5-dione with MolForge

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Related Compounds

(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione
CID 2254425
(3S)-3-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione
CID 1119989
2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 2938652
(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2263610
1-[2-(3,4-dimethoxyphenyl)ethyl]-4,4-dimethyl-3a,6-dihydro-3H-indole-2,5-dione
CID 101465772
2-[4-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetic acid
CID 2085445
(1R,2R,6R,7R)-4-[2-(3,4-dimethoxyphenyl)ethyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98170976
(1R,2S,6R,7S)-4-[2-(3,4-dimethoxyphenyl)ethyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 7238061
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1R)-1-phenylethyl]pyrrolidine-2,5-dione
CID 1119999
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 7083539
(3S)-3-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione
CID 51645848

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]pyrrolidine-2,5-dione (CID 11178371) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]pyrrolidine-2,5-dione is COc1ccc(CCN2C(=O)CC(SC[C@]34CC[C@H](C[C@H]3O)C4(C)C)C2=O)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]pyrrolidine-2,5-dione?
The InChIKey is WQKPDWCMWKGWOK-OJWINJRWSA-N. The full InChI is InChI=1S/C24H33NO5S/c1-23(2)16-7-9-24(23,20(26)12-16)14-31-19-13-21(27)25(22(19)28)10-8-15-5-6-17(29-3)18(11-15)30-4/h5-6,11,16,19-20,26H,7-10,12-14H2,1-4H3/t16-,19?,20-,24-/m1/s1.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]pyrrolidine-2,5-dione?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]pyrrolidine-2,5-dione has a molecular weight of 447.60 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 11178371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).