(3aS,4S,7S,7aS)-4,7-diphenyl-2-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C29H27NO2 — CID 11898113

IUPAC(3aS,4S,7S,7aS)-4,7-diphenyl-2-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1cc(C)c(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](c2ccccc2)C=C[C@@H]3c2ccccc2)c(C)c1
InChIInChI=1S/C29H27NO2/c1-18-16-19(2)27(20(3)17-18)30-28(31)25-23(21-10-6-4-7-11-21)14-15-24(26(25)29(30)32)22-12-8-5-9-13-22/h4-17,23-26H,1-3H3/t23-,24-,25+,26+/m1/s1
InChIKeyDFQXSXPRPJMBGK-XPGKHFPBSA-N
MW421.54 g/mol
LogP5.85
Rot. Bonds3

About (3aS,4S,7S,7aS)-4,7-diphenyl-2-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4S,7S,7aS)-4,7-diphenyl-2-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 11898113) has the molecular formula C29H27NO2 and a molecular weight of 421.54 g/mol. Its IUPAC name is (3aS,4S,7S,7aS)-4,7-diphenyl-2-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4S,7S,7aS)-4,7-diphenyl-2-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID11898113
Molecular FormulaC29H27NO2
Molecular Weight421.54 g/mol
Exact Mass421.20
IUPAC Name(3aS,4S,7S,7aS)-4,7-diphenyl-2-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1cc(C)c(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](c2ccccc2)C=C[C@@H]3c2ccccc2)c(C)c1
InChIInChI=1S/C29H27NO2/c1-18-16-19(2)27(20(3)17-18)30-28(31)25-23(21-10-6-4-7-11-21)14-15-24(26(25)29(30)32)22-12-8-5-9-13-22/h4-17,23-26H,1-3H3/t23-,24-,25+,26+/m1/s1
InChIKeyDFQXSXPRPJMBGK-XPGKHFPBSA-N
XLogP5.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2925171
(3aR,4S,7R,7aS)-2-(2,4-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 163181819
7-phenyl-4-(2,4,6-trimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 2927992
(1R,2S,6S,7S)-10-propan-2-ylidene-4-(2,4,6-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541496
(3aS,4R,7S,7aS)-2-(2,3-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6550139
(3R,3aS,6aS)-2,3-diphenyl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6580556
(3aR,4R,7R,7aS)-2-(3-chloro-4-methylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 129441317
(3aR,4R,7S,7aS)-2-(3-chloro-4-methylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99641496
(3aR,4R,7R,7aS)-2-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 99723997
(3aR,4R,7R,7aR)-2-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 99723998
(3aR,4R,7S,7aS)-2-[4-(4-methylphenoxy)phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 126091167
(3R,3aR,6aS)-3-(4-methylphenyl)-2-phenyl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98160675

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7S,7aS)-4,7-diphenyl-2-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4S,7S,7aS)-4,7-diphenyl-2-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 11898113) is (3aS,4S,7S,7aS)-4,7-diphenyl-2-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4S,7S,7aS)-4,7-diphenyl-2-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4S,7S,7aS)-4,7-diphenyl-2-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1cc(C)c(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](c2ccccc2)C=C[C@@H]3c2ccccc2)c(C)c1.
What is the InChIKey of (3aS,4S,7S,7aS)-4,7-diphenyl-2-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is DFQXSXPRPJMBGK-XPGKHFPBSA-N. The full InChI is InChI=1S/C29H27NO2/c1-18-16-19(2)27(20(3)17-18)30-28(31)25-23(21-10-6-4-7-11-21)14-15-24(26(25)29(30)32)22-12-8-5-9-13-22/h4-17,23-26H,1-3H3/t23-,24-,25+,26+/m1/s1.
What are the key properties of (3aS,4S,7S,7aS)-4,7-diphenyl-2-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4S,7S,7aS)-4,7-diphenyl-2-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 421.54 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7S,7aS)-4,7-diphenyl-2-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 11898113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).