(3R,3aS,7R,7aS)-3-[2-(4-acetylphenyl)phenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

C30H29NO2 — CID 16746375

IUPAC(3R,3aS,7R,7aS)-3-[2-(4-acetylphenyl)phenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCC(=O)c1ccc(-c2ccccc2[C@H]2[C@H]3C=CC[C@@H](C)[C@@H]3C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C30H29NO2/c1-20-9-8-14-27-28(20)30(33)31(19-22-10-4-3-5-11-22)29(27)26-13-7-6-12-25(26)24-17-15-23(16-18-24)21(2)32/h3-8,10-18,20,27-29H,9,19H2,1-2H3/t20-,27+,28+,29+/m1/s1
InChIKeyCGWMRILFMLZEBA-UFAZYNLISA-N
MW435.57 g/mol
LogP6.47
Rot. Bonds5

About (3R,3aS,7R,7aS)-3-[2-(4-acetylphenyl)phenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

(3R,3aS,7R,7aS)-3-[2-(4-acetylphenyl)phenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 16746375) has the molecular formula C30H29NO2 and a molecular weight of 435.57 g/mol. Its IUPAC name is (3R,3aS,7R,7aS)-3-[2-(4-acetylphenyl)phenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R,3aS,7R,7aS)-3-[2-(4-acetylphenyl)phenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID16746375
Molecular FormulaC30H29NO2
Molecular Weight435.57 g/mol
Exact Mass435.22
IUPAC Name(3R,3aS,7R,7aS)-3-[2-(4-acetylphenyl)phenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCC(=O)c1ccc(-c2ccccc2[C@H]2[C@H]3C=CC[C@@H](C)[C@@H]3C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C30H29NO2/c1-20-9-8-14-27-28(20)30(33)31(19-22-10-4-3-5-11-22)29(27)26-13-7-6-12-25(26)24-17-15-23(16-18-24)21(2)32/h3-8,10-18,20,27-29H,9,19H2,1-2H3/t20-,27+,28+,29+/m1/s1
InChIKeyCGWMRILFMLZEBA-UFAZYNLISA-N
XLogP6.47
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,3aS,7R,7aS)-3-[2-(4-acetylphenyl)phenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one with MolForge

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Related Compounds

2-((1-(2-(4-Fluorophenyl)-2-oxoethyl)-4-piperidinyl)methyl)-2,3-dihydro-1H-isoindol-1-one
CID 9799284
Pyrrolidine, 1-(o-benzoylbenzoyl)-
CID 208220
alpha-Phthalimidopropiophenone
CID 519663
N-Cyclohexylphthalimide
CID 225739
N-(3-Phenylallyl)phthalimide
CID 5389074
4-benzoyl-N,N-diethylbenzamide
CID 755990
N,N-diethyl-4-[phenyl-[(1R,5S)-8-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide
CID 10093250
N,N-Diethyl-4-[(8-phenethyl-8-aza-bicyclo[3.2.1]oct-3-ylidene)-phenyl-methyl]-benzamide
CID 10205965
N,N-Diethyl-4-{(seqTrans)-phenyl[(1R,5S)-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl}benzamide
CID 11271551
N-cyclohexyl-N-methyl-4-phenylbenzamide
CID 1226772
[1-(4-Methylbenzoyl)piperidin-4-yl]-(4-methylphenyl)methanone
CID 2741000
[1-(4-Methylbenzoyl)piperidin-4-yl]-(2,4,6-trimethylphenyl)methanone
CID 2741902

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7R,7aS)-3-[2-(4-acetylphenyl)phenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The IUPAC name of (3R,3aS,7R,7aS)-3-[2-(4-acetylphenyl)phenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 16746375) is (3R,3aS,7R,7aS)-3-[2-(4-acetylphenyl)phenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for (3R,3aS,7R,7aS)-3-[2-(4-acetylphenyl)phenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for (3R,3aS,7R,7aS)-3-[2-(4-acetylphenyl)phenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is CC(=O)c1ccc(-c2ccccc2[C@H]2[C@H]3C=CC[C@@H](C)[C@@H]3C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of (3R,3aS,7R,7aS)-3-[2-(4-acetylphenyl)phenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is CGWMRILFMLZEBA-UFAZYNLISA-N. The full InChI is InChI=1S/C30H29NO2/c1-20-9-8-14-27-28(20)30(33)31(19-22-10-4-3-5-11-22)29(27)26-13-7-6-12-25(26)24-17-15-23(16-18-24)21(2)32/h3-8,10-18,20,27-29H,9,19H2,1-2H3/t20-,27+,28+,29+/m1/s1.
What are the key properties of (3R,3aS,7R,7aS)-3-[2-(4-acetylphenyl)phenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
(3R,3aS,7R,7aS)-3-[2-(4-acetylphenyl)phenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 435.57 g/mol, XLogP of 6.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7R,7aS)-3-[2-(4-acetylphenyl)phenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 16746375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).