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

C31H33NO3 — CID 16746407

IUPAC(3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-methoxy-3-methylphenyl)phenyl]-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)cc1C
InChIInChI=1S/C31H33NO3/c1-20-9-8-12-25-29(20)31(33)32(19-22-10-6-5-7-11-22)30(25)26-18-24(14-16-28(26)35-4)23-13-15-27(34-3)21(2)17-23/h5-8,10-18,20,25,29-30H,9,19H2,1-4H3/t20-,25+,29+,30-/m1/s1
InChIKeyMRBLBQQLABEGTE-OFVNPCLDSA-N
MW467.61 g/mol
LogP6.59
Rot. Bonds6

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

(3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-methoxy-3-methylphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 16746407) has the molecular formula C31H33NO3 and a molecular weight of 467.61 g/mol. Its IUPAC name is (3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-methoxy-3-methylphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-methoxy-3-methylphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID16746407
Molecular FormulaC31H33NO3
Molecular Weight467.61 g/mol
Exact Mass467.25
IUPAC Name(3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-methoxy-3-methylphenyl)phenyl]-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)cc1C
InChIInChI=1S/C31H33NO3/c1-20-9-8-12-25-29(20)31(33)32(19-22-10-6-5-7-11-22)30(25)26-18-24(14-16-28(26)35-4)23-13-15-27(34-3)21(2)17-23/h5-8,10-18,20,25,29-30H,9,19H2,1-4H3/t20-,25+,29+,30-/m1/s1
InChIKeyMRBLBQQLABEGTE-OFVNPCLDSA-N
XLogP6.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-methoxy-3-methylphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The IUPAC name of (3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-methoxy-3-methylphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 16746407) is (3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-methoxy-3-methylphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for (3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-methoxy-3-methylphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for (3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-methoxy-3-methylphenyl)phenyl]-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)cc1C.
What is the InChIKey of (3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-methoxy-3-methylphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is MRBLBQQLABEGTE-OFVNPCLDSA-N. The full InChI is InChI=1S/C31H33NO3/c1-20-9-8-12-25-29(20)31(33)32(19-22-10-6-5-7-11-22)30(25)26-18-24(14-16-28(26)35-4)23-13-15-27(34-3)21(2)17-23/h5-8,10-18,20,25,29-30H,9,19H2,1-4H3/t20-,25+,29+,30-/m1/s1.
What are the key properties of (3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-methoxy-3-methylphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
(3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-methoxy-3-methylphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 467.61 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-methoxy-3-methylphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 16746407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).