(3R,3aS,7R,7aS)-2-benzyl-3-[5-(3,4-dimethoxyphenyl)-2-methoxyphenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

C31H33NO4 — CID 16746496

IUPAC(3R,3aS,7R,7aS)-2-benzyl-3-[5-(3,4-dimethoxyphenyl)-2-methoxyphenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCOc1ccc(-c2ccc(OC)c([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)c2)cc1OC
InChIInChI=1S/C31H33NO4/c1-20-9-8-12-24-29(20)31(33)32(19-21-10-6-5-7-11-21)30(24)25-17-22(13-15-26(25)34-2)23-14-16-27(35-3)28(18-23)36-4/h5-8,10-18,20,24,29-30H,9,19H2,1-4H3/t20-,24+,29+,30-/m1/s1
InChIKeyJPLGLYXSYMSYAT-MJQKZAJVSA-N
MW483.61 g/mol
LogP6.29
Rot. Bonds7

About (3R,3aS,7R,7aS)-2-benzyl-3-[5-(3,4-dimethoxyphenyl)-2-methoxyphenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

(3R,3aS,7R,7aS)-2-benzyl-3-[5-(3,4-dimethoxyphenyl)-2-methoxyphenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 16746496) has the molecular formula C31H33NO4 and a molecular weight of 483.61 g/mol. Its IUPAC name is (3R,3aS,7R,7aS)-2-benzyl-3-[5-(3,4-dimethoxyphenyl)-2-methoxyphenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R,3aS,7R,7aS)-2-benzyl-3-[5-(3,4-dimethoxyphenyl)-2-methoxyphenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID16746496
Molecular FormulaC31H33NO4
Molecular Weight483.61 g/mol
Exact Mass483.24
IUPAC Name(3R,3aS,7R,7aS)-2-benzyl-3-[5-(3,4-dimethoxyphenyl)-2-methoxyphenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCOc1ccc(-c2ccc(OC)c([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)c2)cc1OC
InChIInChI=1S/C31H33NO4/c1-20-9-8-12-24-29(20)31(33)32(19-21-10-6-5-7-11-21)30(24)25-17-22(13-15-26(25)34-2)23-14-16-27(35-3)28(18-23)36-4/h5-8,10-18,20,24,29-30H,9,19H2,1-4H3/t20-,24+,29+,30-/m1/s1
InChIKeyJPLGLYXSYMSYAT-MJQKZAJVSA-N
XLogP6.29
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,3aS,7R,7aS)-2-benzyl-3-[5-(3,4-dimethoxyphenyl)-2-methoxyphenyl]-7-methyl-3a,6,7,7a-tetrahydro-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

CID 11268574
CID 11268574
CID 2878572
CID 2878572
CID 2945141
CID 2945141
CID 3137715
CID 3137715
CID 3791075
CID 3791075
CID 4601605
CID 4601605
CID 10321580
CID 10321580
CID 16060128
CID 16060128
CID 16060131
CID 16060131
CID 16060480
CID 16060480
CID 16060492
CID 16060492
CID 16746332
CID 16746332

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7R,7aS)-2-benzyl-3-[5-(3,4-dimethoxyphenyl)-2-methoxyphenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The IUPAC name of (3R,3aS,7R,7aS)-2-benzyl-3-[5-(3,4-dimethoxyphenyl)-2-methoxyphenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 16746496) is (3R,3aS,7R,7aS)-2-benzyl-3-[5-(3,4-dimethoxyphenyl)-2-methoxyphenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for (3R,3aS,7R,7aS)-2-benzyl-3-[5-(3,4-dimethoxyphenyl)-2-methoxyphenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for (3R,3aS,7R,7aS)-2-benzyl-3-[5-(3,4-dimethoxyphenyl)-2-methoxyphenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is COc1ccc(-c2ccc(OC)c([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)c2)cc1OC.
What is the InChIKey of (3R,3aS,7R,7aS)-2-benzyl-3-[5-(3,4-dimethoxyphenyl)-2-methoxyphenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is JPLGLYXSYMSYAT-MJQKZAJVSA-N. The full InChI is InChI=1S/C31H33NO4/c1-20-9-8-12-24-29(20)31(33)32(19-21-10-6-5-7-11-21)30(24)25-17-22(13-15-26(25)34-2)23-14-16-27(35-3)28(18-23)36-4/h5-8,10-18,20,24,29-30H,9,19H2,1-4H3/t20-,24+,29+,30-/m1/s1.
What are the key properties of (3R,3aS,7R,7aS)-2-benzyl-3-[5-(3,4-dimethoxyphenyl)-2-methoxyphenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
(3R,3aS,7R,7aS)-2-benzyl-3-[5-(3,4-dimethoxyphenyl)-2-methoxyphenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 483.61 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7R,7aS)-2-benzyl-3-[5-(3,4-dimethoxyphenyl)-2-methoxyphenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 16746496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).