(3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C27H23NO2 — CID 99734182

IUPAC(3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1Cc1ccccc1)[C@@H](c1ccccc1)C=C[C@@H]2c1ccccc1
InChIInChI=1S/C27H23NO2/c29-26-24-22(20-12-6-2-7-13-20)16-17-23(21-14-8-3-9-15-21)25(24)27(30)28(26)18-19-10-4-1-5-11-19/h1-17,22-25H,18H2/t22-,23-,24-,25-/m1/s1
InChIKeyALQWNGCYQQTPAT-ZGFBMJKBSA-N
MW393.49 g/mol
LogP4.93
Rot. Bonds4

About (3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 99734182) has the molecular formula C27H23NO2 and a molecular weight of 393.49 g/mol. Its IUPAC name is (3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID99734182
Molecular FormulaC27H23NO2
Molecular Weight393.49 g/mol
Exact Mass393.17
IUPAC Name(3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1Cc1ccccc1)[C@@H](c1ccccc1)C=C[C@@H]2c1ccccc1
InChIInChI=1S/C27H23NO2/c29-26-24-22(20-12-6-2-7-13-20)16-17-23(21-14-8-3-9-15-21)25(24)27(30)28(26)18-19-10-4-1-5-11-19/h1-17,22-25H,18H2/t22-,23-,24-,25-/m1/s1
InChIKeyALQWNGCYQQTPAT-ZGFBMJKBSA-N
XLogP4.93
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.93
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

(3aR,4S,7S,7aR)-2-[(4-fluorophenyl)methyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11890761
4-benzyl-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2857223
(1R,2R,6S,7S)-4-benzyl-10-cyclohexylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 974004
(3aR,4R,7R,7aS)-2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 99173411
(1R,2S,3S,7R,8R,9S,10R,14S)-5,12-dibenzyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 124717285
(3aR,4S,7S,7aR)-2-[2-(4-chlorophenyl)ethyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 40899215
(3aR,4S,7R,7aS)-4,7-diphenyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 691934
(1S,2R,6R,7R)-4-benzyl-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 27039294
(3aS,4R,7S,7aS)-2-(3-hydroxypropyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7031714
(1R,2S,6R,7R,8S,10R)-4-benzyl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99720507
(1S,5S)-3-benzyl-6-nitro-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 98176114
(3aS,4R,5S,7aR)-2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
CID 51893052

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 99734182) is (3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2[C@H](C(=O)N1Cc1ccccc1)[C@@H](c1ccccc1)C=C[C@@H]2c1ccccc1.
What is the InChIKey of (3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is ALQWNGCYQQTPAT-ZGFBMJKBSA-N. The full InChI is InChI=1S/C27H23NO2/c29-26-24-22(20-12-6-2-7-13-20)16-17-23(21-14-8-3-9-15-21)25(24)27(30)28(26)18-19-10-4-1-5-11-19/h1-17,22-25H,18H2/t22-,23-,24-,25-/m1/s1.
What are the key properties of (3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 393.49 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 99734182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).