(3aS,6R,7S,7aR)-2-[(4-methoxyphenyl)methyl]-6,7-diphenyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

C28H27NO2 — CID 46178711

About (3aS,6R,7S,7aR)-2-[(4-methoxyphenyl)methyl]-6,7-diphenyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

(3aS,6R,7S,7aR)-2-[(4-methoxyphenyl)methyl]-6,7-diphenyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 46178711) has the molecular formula C28H27NO2 and a molecular weight of 409.53 g/mol. Its IUPAC name is (3aS,6R,7S,7aR)-2-[(4-methoxyphenyl)methyl]-6,7-diphenyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

• Compound Name: (3aS,6R,7S,7aR)-2-[(4-methoxyphenyl)methyl]-6,7-diphenyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
• PubChem CID: 46178711
• Molecular Formula: C28H27NO2
• Molecular Weight: 409.53 g/mol
• Exact Mass: 409.20
• IUPAC Name: (3aS,6R,7S,7aR)-2-[(4-methoxyphenyl)methyl]-6,7-diphenyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
• SMILES: COc1ccc(CN2C[C@H]3C=C[C@@H](c4ccccc4)[C@H](c4ccccc4)[C@H]3C2=O)cc1
• InChI: InChI=1S/C28H27NO2/c1-31-24-15-12-20(13-16-24)18-29-19-23-14-17-25(21-8-4-2-5-9-21)26(27(23)28(29)30)22-10-6-3-7-11-22/h2-17,23,25-27H,18-19H2,1H3/t23-,25+,26+,27+/m1/s1
• InChIKey: UYVOZJDBSVDIES-BDGPUAICSA-N
• XLogP: 5.41
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.53
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,7S,7aR)-2-[(4-methoxyphenyl)methyl]-6,7-diphenyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?

The IUPAC name of (3aS,6R,7S,7aR)-2-[(4-methoxyphenyl)methyl]-6,7-diphenyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 46178711) is (3aS,6R,7S,7aR)-2-[(4-methoxyphenyl)methyl]-6,7-diphenyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

What is the SMILES notation for (3aS,6R,7S,7aR)-2-[(4-methoxyphenyl)methyl]-6,7-diphenyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?

The canonical SMILES for (3aS,6R,7S,7aR)-2-[(4-methoxyphenyl)methyl]-6,7-diphenyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is COc1ccc(CN2C[C@H]3C=C[C@@H](c4ccccc4)[C@H](c4ccccc4)[C@H]3C2=O)cc1.

What is the InChIKey of (3aS,6R,7S,7aR)-2-[(4-methoxyphenyl)methyl]-6,7-diphenyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?

The InChIKey is UYVOZJDBSVDIES-BDGPUAICSA-N. The full InChI is InChI=1S/C28H27NO2/c1-31-24-15-12-20(13-16-24)18-29-19-23-14-17-25(21-8-4-2-5-9-21)26(27(23)28(29)30)22-10-6-3-7-11-22/h2-17,23,25-27H,18-19H2,1H3/t23-,25+,26+,27+/m1/s1.

What are the key properties of (3aS,6R,7S,7aR)-2-[(4-methoxyphenyl)methyl]-6,7-diphenyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?

(3aS,6R,7S,7aR)-2-[(4-methoxyphenyl)methyl]-6,7-diphenyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 409.53 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,7S,7aR)-2-[(4-methoxyphenyl)methyl]-6,7-diphenyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 46178711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).