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

C22H29NO4S — CID 10319004

IUPAC3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(CN2C(=O)CC(SC[C@]34CC[C@H](C[C@H]3O)C4(C)C)C2=O)cc1
InChIInChI=1S/C22H29NO4S/c1-21(2)15-8-9-22(21,18(24)10-15)13-28-17-11-19(25)23(20(17)26)12-14-4-6-16(27-3)7-5-14/h4-7,15,17-18,24H,8-13H2,1-3H3/t15-,17?,18-,22-/m1/s1
InChIKeyGTUGACOFXHECAQ-YIFUPYLXSA-N
MW403.54 g/mol
LogP3.24
Rot. Bonds6

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

3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione (PubChem CID 10319004) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is 3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
PubChem CID10319004
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC Name3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(CN2C(=O)CC(SC[C@]34CC[C@H](C[C@H]3O)C4(C)C)C2=O)cc1
InChIInChI=1S/C22H29NO4S/c1-21(2)15-8-9-22(21,18(24)10-15)13-28-17-11-19(25)23(20(17)26)12-14-4-6-16(27-3)7-5-14/h4-7,15,17-18,24H,8-13H2,1-3H3/t15-,17?,18-,22-/m1/s1
InChIKeyGTUGACOFXHECAQ-YIFUPYLXSA-N
XLogP3.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 15896261
1-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-(4-methoxyphenyl)methanesulfonamide
CID 23251525
(3R)-3-benzyl-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 2176488
4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]azetidin-2-one
CID 23254565
3-benzylsulfanyl-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 12043880
3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-methylpyrrole-2,5-dione
CID 14899460
(1R,2S,6S,7R)-4-[(4-methoxyphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98094774
1-benzyl-3-ethylsulfanylpyrrolidine-2,5-dione
CID 132966694
(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 7305351
methyl (2R,3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrolidine-2-carboxylate
CID 135011562
(5R)-5-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 124629774
3,4-dihydroxy-1-[(4-methoxyphenyl)methyl]-3H-quinoxalin-2-one
CID 70055125

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione (CID 10319004) is 3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione is COc1ccc(CN2C(=O)CC(SC[C@]34CC[C@H](C[C@H]3O)C4(C)C)C2=O)cc1.
What is the InChIKey of 3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione?
The InChIKey is GTUGACOFXHECAQ-YIFUPYLXSA-N. The full InChI is InChI=1S/C22H29NO4S/c1-21(2)15-8-9-22(21,18(24)10-15)13-28-17-11-19(25)23(20(17)26)12-14-4-6-16(27-3)7-5-14/h4-7,15,17-18,24H,8-13H2,1-3H3/t15-,17?,18-,22-/m1/s1.
What are the key properties of 3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione?
3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione has a molecular weight of 403.54 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 10319004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).