(3aR,4R,7R,7aR)-2-(2-ethylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C28H27NO2 — CID 124766991

IUPAC(3aR,4R,7R,7aR)-2-(2-ethylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCCc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@H](c1ccccc1)CC[C@H]2c1ccccc1
InChIInChI=1S/C28H27NO2/c1-2-19-11-9-10-16-24(19)29-27(30)25-22(20-12-5-3-6-13-20)17-18-23(26(25)28(29)31)21-14-7-4-8-15-21/h3-16,22-23,25-26H,2,17-18H2,1H3/t22-,23-,25+,26+/m0/s1
InChIKeyHRJPWCOIITWIBB-IHBRBHLJSA-N
MW409.53 g/mol
LogP5.72
Rot. Bonds4

About (3aR,4R,7R,7aR)-2-(2-ethylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,4R,7R,7aR)-2-(2-ethylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 124766991) has the molecular formula C28H27NO2 and a molecular weight of 409.53 g/mol. Its IUPAC name is (3aR,4R,7R,7aR)-2-(2-ethylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7R,7aR)-2-(2-ethylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID124766991
Molecular FormulaC28H27NO2
Molecular Weight409.53 g/mol
Exact Mass409.20
IUPAC Name(3aR,4R,7R,7aR)-2-(2-ethylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCCc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@H](c1ccccc1)CC[C@H]2c1ccccc1
InChIInChI=1S/C28H27NO2/c1-2-19-11-9-10-16-24(19)29-27(30)25-22(20-12-5-3-6-13-20)17-18-23(26(25)28(29)31)21-14-7-4-8-15-21/h3-16,22-23,25-26H,2,17-18H2,1H3/t22-,23-,25+,26+/m0/s1
InChIKeyHRJPWCOIITWIBB-IHBRBHLJSA-N
XLogP5.72
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.72
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,4R,7R,7aR)-2-(2-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124767257
(1R,2R,6S,7S)-4-(2-ethylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2177191
(3aR,4S,7S,7aS)-2,4,7-triphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 100871293
(1R,8R,9R,13S)-11-(2-ethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 99721043
(3aR,4S,7R,7aR)-2-(4-chlorophenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11900144
(3aR,4R,7S,7aS)-2-(3-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11890781
(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124775903
(1S,4S,8R,11S)-6,13-bis(2-ethylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-2,9-diene-5,7,12,14-tetrone
CID 28740554
2-[2-(methylaminomethyl)phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103980065
(3aR,5S,7aR)-2-(2,6-diethylphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124776307
1-(2-ethylphenyl)pyrrolidine-2,5-dione
CID 17035334
4-chloro-1-(2-ethylphenyl)pyrrolidin-2-one
CID 168687542

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7R,7aR)-2-(2-ethylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7R,7aR)-2-(2-ethylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 124766991) is (3aR,4R,7R,7aR)-2-(2-ethylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7R,7aR)-2-(2-ethylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7R,7aR)-2-(2-ethylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CCc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@H](c1ccccc1)CC[C@H]2c1ccccc1.
What is the InChIKey of (3aR,4R,7R,7aR)-2-(2-ethylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is HRJPWCOIITWIBB-IHBRBHLJSA-N. The full InChI is InChI=1S/C28H27NO2/c1-2-19-11-9-10-16-24(19)29-27(30)25-22(20-12-5-3-6-13-20)17-18-23(26(25)28(29)31)21-14-7-4-8-15-21/h3-16,22-23,25-26H,2,17-18H2,1H3/t22-,23-,25+,26+/m0/s1.
What are the key properties of (3aR,4R,7R,7aR)-2-(2-ethylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,4R,7R,7aR)-2-(2-ethylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 409.53 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7R,7aR)-2-(2-ethylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 124766991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).