(3aS,5R,7aR)-2-(2-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C21H21NO3 — CID 11894363

IUPAC(3aS,5R,7aR)-2-(2-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCOc1ccccc1N1C(=O)[C@H]2C[C@H](c3ccccc3)CC[C@H]2C1=O
InChIInChI=1S/C21H21NO3/c1-25-19-10-6-5-9-18(19)22-20(23)16-12-11-15(13-17(16)21(22)24)14-7-3-2-4-8-14/h2-10,15-17H,11-13H2,1H3/t15-,16-,17+/m1/s1
InChIKeyGJNOPYUJLDFLKT-ZACQAIPSSA-N
MW335.40 g/mol
LogP3.77
Rot. Bonds3

About (3aS,5R,7aR)-2-(2-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aS,5R,7aR)-2-(2-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 11894363) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is (3aS,5R,7aR)-2-(2-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,5R,7aR)-2-(2-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID11894363
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name(3aS,5R,7aR)-2-(2-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCOc1ccccc1N1C(=O)[C@H]2C[C@H](c3ccccc3)CC[C@H]2C1=O
InChIInChI=1S/C21H21NO3/c1-25-19-10-6-5-9-18(19)22-20(23)16-12-11-15(13-17(16)21(22)24)14-7-3-2-4-8-14/h2-10,15-17H,11-13H2,1H3/t15-,16-,17+/m1/s1
InChIKeyGJNOPYUJLDFLKT-ZACQAIPSSA-N
XLogP3.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2847719
2-(4-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 3344966
(3aS,5R,7aR)-2-(4-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92543020
(3aR,5R,7aR)-2-naphthalen-1-yl-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7298164
(3aR,5S,7aR)-2-naphthalen-1-yl-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7298165
1-(2-methoxyphenyl)-4-phenylpiperidine-2,6-dione
CID 42628281
(3aR,5R,7aR)-2-(4-fluorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92539798
(3aR,5S,7aR)-2-(2,6-diethylphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124776307
(1R,2R,6R,7R,8R)-4-(2-methoxyphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98214059
4-(2-methoxyphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 3277536
2-(4-iodophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 19644855
(3aS,5R,7aR)-2-(4-chlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 100807704

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,7aR)-2-(2-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,5R,7aR)-2-(2-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 11894363) is (3aS,5R,7aR)-2-(2-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,5R,7aR)-2-(2-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,5R,7aR)-2-(2-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is COc1ccccc1N1C(=O)[C@H]2C[C@H](c3ccccc3)CC[C@H]2C1=O.
What is the InChIKey of (3aS,5R,7aR)-2-(2-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is GJNOPYUJLDFLKT-ZACQAIPSSA-N. The full InChI is InChI=1S/C21H21NO3/c1-25-19-10-6-5-9-18(19)22-20(23)16-12-11-15(13-17(16)21(22)24)14-7-3-2-4-8-14/h2-10,15-17H,11-13H2,1H3/t15-,16-,17+/m1/s1.
What are the key properties of (3aS,5R,7aR)-2-(2-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,5R,7aR)-2-(2-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 335.40 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,7aR)-2-(2-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 11894363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).