(1S,4R,5R,6S)-1'-benzyl-6-(2-methylphenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione

C24H23NO2 — CID 134958952

IUPAC(1S,4R,5R,6S)-1'-benzyl-6-(2-methylphenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione
SMILESCc1ccccc1[C@@H]1[C@@H]2C=C[C@@H](C2)[C@]12CN(Cc1ccccc1)C(=O)C2=O
InChIInChI=1S/C24H23NO2/c1-16-7-5-6-10-20(16)21-18-11-12-19(13-18)24(21)15-25(23(27)22(24)26)14-17-8-3-2-4-9-17/h2-12,18-19,21H,13-15H2,1H3/t18-,19+,21+,24-/m1/s1
InChIKeyWUZMZWTXHOKSNL-RLIDHQHUSA-N
MW357.45 g/mol
LogP3.88
Rot. Bonds3

About (1S,4R,5R,6S)-1'-benzyl-6-(2-methylphenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione

(1S,4R,5R,6S)-1'-benzyl-6-(2-methylphenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione (PubChem CID 134958952) has the molecular formula C24H23NO2 and a molecular weight of 357.45 g/mol. Its IUPAC name is (1S,4R,5R,6S)-1'-benzyl-6-(2-methylphenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione.

Molecular Properties

Compound Name(1S,4R,5R,6S)-1'-benzyl-6-(2-methylphenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione
PubChem CID134958952
Molecular FormulaC24H23NO2
Molecular Weight357.45 g/mol
Exact Mass357.17
IUPAC Name(1S,4R,5R,6S)-1'-benzyl-6-(2-methylphenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione
SMILESCc1ccccc1[C@@H]1[C@@H]2C=C[C@@H](C2)[C@]12CN(Cc1ccccc1)C(=O)C2=O
InChIInChI=1S/C24H23NO2/c1-16-7-5-6-10-20(16)21-18-11-12-19(13-18)24(21)15-25(23(27)22(24)26)14-17-8-3-2-4-9-17/h2-12,18-19,21H,13-15H2,1H3/t18-,19+,21+,24-/m1/s1
InChIKeyWUZMZWTXHOKSNL-RLIDHQHUSA-N
XLogP3.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4R,5R,6S)-1'-benzyl-6-(2-methylphenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,4R,5R,6S)-1'-benzyl-6-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione
CID 132545663
(5R,6S,10S)-2-benzyl-6-(2-chlorophenyl)-10-hydroxy-9-phenyl-2-azaspiro[4.5]dec-8-ene-3,4-dione
CID 164683001
(1R,2S,6S,7R)-4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23308446
(5R,6R,10S)-2-benzyl-10-hydroxy-6,9-diphenyl-2-azaspiro[4.5]dec-8-ene-3,4-dione
CID 164683005
tert-butyl (1S,2R,3R)-6-benzyl-1-(4-bromophenyl)-4,5-dioxo-6-azaspiro[2.4]heptane-2-carboxylate
CID 132579577
(1R,2S,3S)-6-benzyl-1-naphthalen-1-yl-4,5-dioxo-N-[(1S)-1-phenylethyl]-6-azaspiro[2.4]heptane-2-carboxamide
CID 177394286
tert-butyl (1S,2R,3R)-6-benzyl-1-(3,4-dichlorophenyl)-4,5-dioxo-6-azaspiro[2.4]heptane-2-carboxylate
CID 132579586
2-benzyl-1,1-dichloro-1a,7b-dihydrocyclopropa[c]isoquinolin-3-one
CID 101083792
1-benzyl-2,6-dimethyl-4-(2-methylphenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 67938081
3-acetyl-1-benzylazetidin-2-one
CID 13222627
3-benzyl-1,5-dimethyl-3-azabicyclo[3.1.0]hexan-2-one
CID 100947193
(1S,2S,6R,7R)-5-(benzylamino)-4,6-dichlorotricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 101168414

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,6S)-1'-benzyl-6-(2-methylphenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione?
The IUPAC name of (1S,4R,5R,6S)-1'-benzyl-6-(2-methylphenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione (CID 134958952) is (1S,4R,5R,6S)-1'-benzyl-6-(2-methylphenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione.
What is the SMILES notation for (1S,4R,5R,6S)-1'-benzyl-6-(2-methylphenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione?
The canonical SMILES for (1S,4R,5R,6S)-1'-benzyl-6-(2-methylphenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione is Cc1ccccc1[C@@H]1[C@@H]2C=C[C@@H](C2)[C@]12CN(Cc1ccccc1)C(=O)C2=O.
What is the InChIKey of (1S,4R,5R,6S)-1'-benzyl-6-(2-methylphenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione?
The InChIKey is WUZMZWTXHOKSNL-RLIDHQHUSA-N. The full InChI is InChI=1S/C24H23NO2/c1-16-7-5-6-10-20(16)21-18-11-12-19(13-18)24(21)15-25(23(27)22(24)26)14-17-8-3-2-4-9-17/h2-12,18-19,21H,13-15H2,1H3/t18-,19+,21+,24-/m1/s1.
What are the key properties of (1S,4R,5R,6S)-1'-benzyl-6-(2-methylphenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione?
(1S,4R,5R,6S)-1'-benzyl-6-(2-methylphenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione has a molecular weight of 357.45 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R,6S)-1'-benzyl-6-(2-methylphenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione is sourced from PubChem (CID 134958952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).