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

C30H31NO2 — CID 16746414

IUPAC(3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-methylphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCOc1ccc(-c2ccc(C)cc2)cc1[C@H]1[C@H]2C=CC[C@@H](C)[C@@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C30H31NO2/c1-20-12-14-23(15-13-20)24-16-17-27(33-3)26(18-24)29-25-11-7-8-21(2)28(25)30(32)31(29)19-22-9-5-4-6-10-22/h4-7,9-18,21,25,28-29H,8,19H2,1-3H3/t21-,25+,28+,29-/m1/s1
InChIKeyCTLHQYKQJVVDCO-YXXNYFEMSA-N
MW437.58 g/mol
LogP6.58
Rot. Bonds5

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

(3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-methylphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 16746414) has the molecular formula C30H31NO2 and a molecular weight of 437.58 g/mol. Its IUPAC name is (3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-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-methylphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID16746414
Molecular FormulaC30H31NO2
Molecular Weight437.58 g/mol
Exact Mass437.24
IUPAC Name(3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-methylphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCOc1ccc(-c2ccc(C)cc2)cc1[C@H]1[C@H]2C=CC[C@@H](C)[C@@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C30H31NO2/c1-20-12-14-23(15-13-20)24-16-17-27(33-3)26(18-24)29-25-11-7-8-21(2)28(25)30(32)31(29)19-22-9-5-4-6-10-22/h4-7,9-18,21,25,28-29H,8,19H2,1-3H3/t21-,25+,28+,29-/m1/s1
InChIKeyCTLHQYKQJVVDCO-YXXNYFEMSA-N
XLogP6.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 56.58
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)-2-benzyl-3-[2-methoxy-5-(4-methylphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-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-methylphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 16746414) is (3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-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-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-methylphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is COc1ccc(-c2ccc(C)cc2)cc1[C@H]1[C@H]2C=CC[C@@H](C)[C@@H]2C(=O)N1Cc1ccccc1.
What is the InChIKey of (3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-methylphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is CTLHQYKQJVVDCO-YXXNYFEMSA-N. The full InChI is InChI=1S/C30H31NO2/c1-20-12-14-23(15-13-20)24-16-17-27(33-3)26(18-24)29-25-11-7-8-21(2)28(25)30(32)31(29)19-22-9-5-4-6-10-22/h4-7,9-18,21,25,28-29H,8,19H2,1-3H3/t21-,25+,28+,29-/m1/s1.
What are the key properties of (3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-methylphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
(3R,3aS,7R,7aS)-2-benzyl-3-[2-methoxy-5-(4-methylphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 437.58 g/mol, XLogP of 6.58, 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)-2-benzyl-3-[2-methoxy-5-(4-methylphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 16746414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).