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

C27H25NO2 — CID 11890781

IUPAC(3aR,4R,7S,7aS)-2-(3-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccccc2)CC[C@@H]3c2ccccc2)c1
InChIInChI=1S/C27H25NO2/c1-18-9-8-14-21(17-18)28-26(29)24-22(19-10-4-2-5-11-19)15-16-23(25(24)27(28)30)20-12-6-3-7-13-20/h2-14,17,22-25H,15-16H2,1H3/t22-,23+,24+,25-
InChIKeyXVJHDDGBRLQPNR-UCDDGIFISA-N
MW395.50 g/mol
LogP5.46
Rot. Bonds3

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

(3aR,4R,7S,7aS)-2-(3-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 11890781) has the molecular formula C27H25NO2 and a molecular weight of 395.50 g/mol. Its IUPAC name is (3aR,4R,7S,7aS)-2-(3-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7S,7aS)-2-(3-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID11890781
Molecular FormulaC27H25NO2
Molecular Weight395.50 g/mol
Exact Mass395.19
IUPAC Name(3aR,4R,7S,7aS)-2-(3-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccccc2)CC[C@@H]3c2ccccc2)c1
InChIInChI=1S/C27H25NO2/c1-18-9-8-14-21(17-18)28-26(29)24-22(19-10-4-2-5-11-19)15-16-23(25(24)27(28)30)20-12-6-3-7-13-20/h2-14,17,22-25H,15-16H2,1H3/t22-,23+,24+,25-
InChIKeyXVJHDDGBRLQPNR-UCDDGIFISA-N
XLogP5.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 55.46
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,4S,7S,7aS)-2,4,7-triphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 100871293
(1R,2S,6S,7R)-4-(3-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98048452
(3aR,4S,7R,7aR)-2-(4-chlorophenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11900144
(3aR,4R,7R,7aR)-2-(2-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124767257
(3aR,5R,7aS)-5-methyl-2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7297999
(3aR,5R,7aR)-5-methyl-2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7297998
(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124775903
(1S,2R,6R,7R,8R,9S)-8,9-dibromo-4-(3-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 6566802
(3aS,4R,7R,7aS)-2-(3-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98171097
(3aR,4S,7S,7aR)-2-(3-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98049228
(3aR,4R,7R,7aR)-2-(2-ethylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124766991
(3S,3aR,6aR)-5-(3-methylphenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98348982

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7S,7aS)-2-(3-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7S,7aS)-2-(3-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 11890781) is (3aR,4R,7S,7aS)-2-(3-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7S,7aS)-2-(3-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7S,7aS)-2-(3-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccccc2)CC[C@@H]3c2ccccc2)c1.
What is the InChIKey of (3aR,4R,7S,7aS)-2-(3-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is XVJHDDGBRLQPNR-UCDDGIFISA-N. The full InChI is InChI=1S/C27H25NO2/c1-18-9-8-14-21(17-18)28-26(29)24-22(19-10-4-2-5-11-19)15-16-23(25(24)27(28)30)20-12-6-3-7-13-20/h2-14,17,22-25H,15-16H2,1H3/t22-,23+,24+,25-.
What are the key properties of (3aR,4R,7S,7aS)-2-(3-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,4R,7S,7aS)-2-(3-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 395.50 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7S,7aS)-2-(3-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 11890781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).