(3S,3aS,7aR)-3,5-diphenyl-2-(2-phenylpropan-2-yl)-3a,7a-dihydro-3H-isoindol-1-one

C29H27NO — CID 134983299

IUPAC(3S,3aS,7aR)-3,5-diphenyl-2-(2-phenylpropan-2-yl)-3a,7a-dihydro-3H-isoindol-1-one
SMILESCC(C)(c1ccccc1)N1C(=O)[C@@H]2C=CC(c3ccccc3)=C[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C29H27NO/c1-29(2,24-16-10-5-11-17-24)30-27(22-14-8-4-9-15-22)26-20-23(18-19-25(26)28(30)31)21-12-6-3-7-13-21/h3-20,25-27H,1-2H3/t25-,26+,27-/m1/s1
InChIKeyFGXLUAORJPPZBH-KWXIBIRDSA-N
MW405.54 g/mol
LogP6.39
Rot. Bonds4

About (3S,3aS,7aR)-3,5-diphenyl-2-(2-phenylpropan-2-yl)-3a,7a-dihydro-3H-isoindol-1-one

(3S,3aS,7aR)-3,5-diphenyl-2-(2-phenylpropan-2-yl)-3a,7a-dihydro-3H-isoindol-1-one (PubChem CID 134983299) has the molecular formula C29H27NO and a molecular weight of 405.54 g/mol. Its IUPAC name is (3S,3aS,7aR)-3,5-diphenyl-2-(2-phenylpropan-2-yl)-3a,7a-dihydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S,3aS,7aR)-3,5-diphenyl-2-(2-phenylpropan-2-yl)-3a,7a-dihydro-3H-isoindol-1-one
PubChem CID134983299
Molecular FormulaC29H27NO
Molecular Weight405.54 g/mol
Exact Mass405.21
IUPAC Name(3S,3aS,7aR)-3,5-diphenyl-2-(2-phenylpropan-2-yl)-3a,7a-dihydro-3H-isoindol-1-one
SMILESCC(C)(c1ccccc1)N1C(=O)[C@@H]2C=CC(c3ccccc3)=C[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C29H27NO/c1-29(2,24-16-10-5-11-17-24)30-27(22-14-8-4-9-15-22)26-20-23(18-19-25(26)28(30)31)21-12-6-3-7-13-21/h3-20,25-27H,1-2H3/t25-,26+,27-/m1/s1
InChIKeyFGXLUAORJPPZBH-KWXIBIRDSA-N
XLogP6.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Z-160
CID 4988454
1,5-Dimethyl-3,3-diphenylpyrrolidin-2-one
CID 207584
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CID 994313
3-Benzyl-1-cyclohexylpyrrolidin-2-one
CID 11673314
N-benzyl-N-isopropyl-3-phenylpropanamide
CID 875288
2-Phenyl-1-(3-phenylpyrrolidin-1-yl)ethanone
CID 4388725
(3R,3aR,7aR)-2-benzyl-3-[4-fluoro-3-(4-methylphenyl)phenyl]-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one
CID 16060500
(3R,4S)-N-(3,5-bis(trifluoromethyl)benzyl)-1-(cyclohexanecarbonyl)-N-methyl-4-phenylpyrrolidine-3-carboxamide
CID 44433784
phenyl-[(3S,4S)-3-phenyl-4-[(4-phenyl-1-piperidyl)methyl]pyrrolidin-1-yl]methanone
CID 489806
2-phenyl-1-[(3S,4S)-3-phenyl-4-[(4-phenyl-1-piperidyl)methyl]pyrrolidin-1-yl]ethanone
CID 489807
cyclohexyl-[(3S,4S)-3-phenyl-4-[(4-phenyl-1-piperidyl)methyl]pyrrolidin-1-yl]methanone
CID 489824
1-Benzyl-5-oxo-2-phenylpyrrolidine-2-carbonitrile
CID 3727246

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aR)-3,5-diphenyl-2-(2-phenylpropan-2-yl)-3a,7a-dihydro-3H-isoindol-1-one?
The IUPAC name of (3S,3aS,7aR)-3,5-diphenyl-2-(2-phenylpropan-2-yl)-3a,7a-dihydro-3H-isoindol-1-one (CID 134983299) is (3S,3aS,7aR)-3,5-diphenyl-2-(2-phenylpropan-2-yl)-3a,7a-dihydro-3H-isoindol-1-one.
What is the SMILES notation for (3S,3aS,7aR)-3,5-diphenyl-2-(2-phenylpropan-2-yl)-3a,7a-dihydro-3H-isoindol-1-one?
The canonical SMILES for (3S,3aS,7aR)-3,5-diphenyl-2-(2-phenylpropan-2-yl)-3a,7a-dihydro-3H-isoindol-1-one is CC(C)(c1ccccc1)N1C(=O)[C@@H]2C=CC(c3ccccc3)=C[C@@H]2[C@H]1c1ccccc1.
What is the InChIKey of (3S,3aS,7aR)-3,5-diphenyl-2-(2-phenylpropan-2-yl)-3a,7a-dihydro-3H-isoindol-1-one?
The InChIKey is FGXLUAORJPPZBH-KWXIBIRDSA-N. The full InChI is InChI=1S/C29H27NO/c1-29(2,24-16-10-5-11-17-24)30-27(22-14-8-4-9-15-22)26-20-23(18-19-25(26)28(30)31)21-12-6-3-7-13-21/h3-20,25-27H,1-2H3/t25-,26+,27-/m1/s1.
What are the key properties of (3S,3aS,7aR)-3,5-diphenyl-2-(2-phenylpropan-2-yl)-3a,7a-dihydro-3H-isoindol-1-one?
(3S,3aS,7aR)-3,5-diphenyl-2-(2-phenylpropan-2-yl)-3a,7a-dihydro-3H-isoindol-1-one has a molecular weight of 405.54 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aR)-3,5-diphenyl-2-(2-phenylpropan-2-yl)-3a,7a-dihydro-3H-isoindol-1-one is sourced from PubChem (CID 134983299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).