(3aR,5S,7aR)-2-(2,6-diethylphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C24H27NO2 — CID 124776307

IUPAC(3aR,5S,7aR)-2-(2,6-diethylphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCCc1cccc(CC)c1N1C(=O)[C@@H]2CC[C@H](c3ccccc3)C[C@H]2C1=O
InChIInChI=1S/C24H27NO2/c1-3-16-11-8-12-17(4-2)22(16)25-23(26)20-14-13-19(15-21(20)24(25)27)18-9-6-5-7-10-18/h5-12,19-21H,3-4,13-15H2,1-2H3/t19-,20+,21+/m0/s1
InChIKeyTXLNPMJVWKULQQ-PWRODBHTSA-N
MW361.49 g/mol
LogP4.88
Rot. Bonds4

About (3aR,5S,7aR)-2-(2,6-diethylphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,5S,7aR)-2-(2,6-diethylphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 124776307) has the molecular formula C24H27NO2 and a molecular weight of 361.49 g/mol. Its IUPAC name is (3aR,5S,7aR)-2-(2,6-diethylphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,5S,7aR)-2-(2,6-diethylphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID124776307
Molecular FormulaC24H27NO2
Molecular Weight361.49 g/mol
Exact Mass361.20
IUPAC Name(3aR,5S,7aR)-2-(2,6-diethylphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCCc1cccc(CC)c1N1C(=O)[C@@H]2CC[C@H](c3ccccc3)C[C@H]2C1=O
InChIInChI=1S/C24H27NO2/c1-3-16-11-8-12-17(4-2)22(16)25-23(26)20-14-13-19(15-21(20)24(25)27)18-9-6-5-7-10-18/h5-12,19-21H,3-4,13-15H2,1-2H3/t19-,20+,21+/m0/s1
InChIKeyTXLNPMJVWKULQQ-PWRODBHTSA-N
XLogP4.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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
2-(4-iodophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 19644855
2-(4-hydroxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 59164706
(3aR,5R,7aR)-2-(4-fluorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92539798
(3aS,5R,7aR)-2-(4-chlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 100807704
(3aR,5R,7aS)-2-(4-bromophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7298155
2-(4-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 3344966
(3aS,5R,7aR)-2-(2-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11894363
(3aS,5R,7aR)-2-(4-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92543020
propyl 4-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
CID 19644834
(3aR,5R,7aS)-2-(3,4-dichlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7298147

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aR)-2-(2,6-diethylphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,5S,7aR)-2-(2,6-diethylphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 124776307) is (3aR,5S,7aR)-2-(2,6-diethylphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,5S,7aR)-2-(2,6-diethylphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,5S,7aR)-2-(2,6-diethylphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CCc1cccc(CC)c1N1C(=O)[C@@H]2CC[C@H](c3ccccc3)C[C@H]2C1=O.
What is the InChIKey of (3aR,5S,7aR)-2-(2,6-diethylphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is TXLNPMJVWKULQQ-PWRODBHTSA-N. The full InChI is InChI=1S/C24H27NO2/c1-3-16-11-8-12-17(4-2)22(16)25-23(26)20-14-13-19(15-21(20)24(25)27)18-9-6-5-7-10-18/h5-12,19-21H,3-4,13-15H2,1-2H3/t19-,20+,21+/m0/s1.
What are the key properties of (3aR,5S,7aR)-2-(2,6-diethylphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,5S,7aR)-2-(2,6-diethylphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 361.49 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aR)-2-(2,6-diethylphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 124776307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).