(3R,3aR,6R)-6-benzyl-2-tert-butyl-3-phenyl-3a,6-dihydro-3H-isoindol-1-one

C25H27NO — CID 10882847

IUPAC(3R,3aR,6R)-6-benzyl-2-tert-butyl-3-phenyl-3a,6-dihydro-3H-isoindol-1-one
SMILESCC(C)(C)N1C(=O)C2=C[C@H](Cc3ccccc3)C=C[C@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C25H27NO/c1-25(2,3)26-23(20-12-8-5-9-13-20)21-15-14-19(17-22(21)24(26)27)16-18-10-6-4-7-11-18/h4-15,17,19,21,23H,16H2,1-3H3/t19-,21+,23-/m0/s1
InChIKeyVNESVJIVBPXBPG-WPYKKVEZSA-N
MW357.50 g/mol
LogP5.34
Rot. Bonds3

About (3R,3aR,6R)-6-benzyl-2-tert-butyl-3-phenyl-3a,6-dihydro-3H-isoindol-1-one

(3R,3aR,6R)-6-benzyl-2-tert-butyl-3-phenyl-3a,6-dihydro-3H-isoindol-1-one (PubChem CID 10882847) has the molecular formula C25H27NO and a molecular weight of 357.50 g/mol. Its IUPAC name is (3R,3aR,6R)-6-benzyl-2-tert-butyl-3-phenyl-3a,6-dihydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R,3aR,6R)-6-benzyl-2-tert-butyl-3-phenyl-3a,6-dihydro-3H-isoindol-1-one
PubChem CID10882847
Molecular FormulaC25H27NO
Molecular Weight357.50 g/mol
Exact Mass357.21
IUPAC Name(3R,3aR,6R)-6-benzyl-2-tert-butyl-3-phenyl-3a,6-dihydro-3H-isoindol-1-one
SMILESCC(C)(C)N1C(=O)C2=C[C@H](Cc3ccccc3)C=C[C@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C25H27NO/c1-25(2,3)26-23(20-12-8-5-9-13-20)21-15-14-19(17-22(21)24(26)27)16-18-10-6-4-7-11-18/h4-15,17,19,21,23H,16H2,1-3H3/t19-,21+,23-/m0/s1
InChIKeyVNESVJIVBPXBPG-WPYKKVEZSA-N
XLogP5.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.50
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3R,3aR,6R)-6-benzyl-2-tert-butyl-3-phenyl-3a,6-dihydro-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzyl-1,3-ditert-butylimidazolidine-4,5-dione
CID 139184480
(3R,3aS,6S)-6-benzyl-2-methyl-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide
CID 101250444
(3R,4S)-1-tert-butyl-3,4-diphenylazetidin-2-one
CID 135070728
(4S)-4-benzyl-3-tert-butyl-5,5-dimethyl-1,3-oxazolidin-2-one
CID 176760746
1-tert-butyl-3-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 102287455
(3S,4S)-3-benzyl-1,4-diphenylazetidin-2-one
CID 1236505
(4S)-1,3-dibenzyl-4-phenylazetidin-2-one
CID 58632784
(3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99734182
(3R,4S)-1-benzyl-3-chloro-4-(2-chloropropan-2-yl)-3-propylpyrrolidin-2-one
CID 100987573
(3R,3aS,6S)-2-methyl-1,3-diphenyl-6-prop-2-enyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide
CID 101250446
(3S,4S)-3-amino-1-benzyl-4-phenylazetidin-2-one
CID 40999549
1,3-ditert-butyl-5-phenylimidazolidine-2,4-dione
CID 102410178

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R)-6-benzyl-2-tert-butyl-3-phenyl-3a,6-dihydro-3H-isoindol-1-one?
The IUPAC name of (3R,3aR,6R)-6-benzyl-2-tert-butyl-3-phenyl-3a,6-dihydro-3H-isoindol-1-one (CID 10882847) is (3R,3aR,6R)-6-benzyl-2-tert-butyl-3-phenyl-3a,6-dihydro-3H-isoindol-1-one.
What is the SMILES notation for (3R,3aR,6R)-6-benzyl-2-tert-butyl-3-phenyl-3a,6-dihydro-3H-isoindol-1-one?
The canonical SMILES for (3R,3aR,6R)-6-benzyl-2-tert-butyl-3-phenyl-3a,6-dihydro-3H-isoindol-1-one is CC(C)(C)N1C(=O)C2=C[C@H](Cc3ccccc3)C=C[C@H]2[C@@H]1c1ccccc1.
What is the InChIKey of (3R,3aR,6R)-6-benzyl-2-tert-butyl-3-phenyl-3a,6-dihydro-3H-isoindol-1-one?
The InChIKey is VNESVJIVBPXBPG-WPYKKVEZSA-N. The full InChI is InChI=1S/C25H27NO/c1-25(2,3)26-23(20-12-8-5-9-13-20)21-15-14-19(17-22(21)24(26)27)16-18-10-6-4-7-11-18/h4-15,17,19,21,23H,16H2,1-3H3/t19-,21+,23-/m0/s1.
What are the key properties of (3R,3aR,6R)-6-benzyl-2-tert-butyl-3-phenyl-3a,6-dihydro-3H-isoindol-1-one?
(3R,3aR,6R)-6-benzyl-2-tert-butyl-3-phenyl-3a,6-dihydro-3H-isoindol-1-one has a molecular weight of 357.50 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R)-6-benzyl-2-tert-butyl-3-phenyl-3a,6-dihydro-3H-isoindol-1-one is sourced from PubChem (CID 10882847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).