phenyl 7-(dimethylamino)-6-methyl-2-(2-methylbutan-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,3-dihydroisoindole-5-carboxylate

C28H38N2O5 — CID 58493200

About phenyl 7-(dimethylamino)-6-methyl-2-(2-methylbutan-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,3-dihydroisoindole-5-carboxylate

phenyl 7-(dimethylamino)-6-methyl-2-(2-methylbutan-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,3-dihydroisoindole-5-carboxylate (PubChem CID 58493200) has the molecular formula C28H38N2O5 and a molecular weight of 482.62 g/mol. Its IUPAC name is phenyl 7-(dimethylamino)-6-methyl-2-(2-methylbutan-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,3-dihydroisoindole-5-carboxylate.

Molecular Properties

• Compound Name: phenyl 7-(dimethylamino)-6-methyl-2-(2-methylbutan-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,3-dihydroisoindole-5-carboxylate
• PubChem CID: 58493200
• Molecular Formula: C28H38N2O5
• Molecular Weight: 482.62 g/mol
• Exact Mass: 482.28
• IUPAC Name: phenyl 7-(dimethylamino)-6-methyl-2-(2-methylbutan-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,3-dihydroisoindole-5-carboxylate
• SMILES: CCC(C)(C)N1Cc2c(c(N(C)C)c(C)c(C(=O)Oc3ccccc3)c2OC(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C28H38N2O5/c1-10-28(6,7)30-16-20-21(17-30)24(34-26(32)35-27(3,4)5)22(18(2)23(20)29(8)9)25(31)33-19-14-12-11-13-15-19/h11-15H,10,16-17H2,1-9H3
• InChIKey: UABAWMNLCLAXEU-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 68.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.62
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of phenyl 7-(dimethylamino)-6-methyl-2-(2-methylbutan-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,3-dihydroisoindole-5-carboxylate?

The IUPAC name of phenyl 7-(dimethylamino)-6-methyl-2-(2-methylbutan-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,3-dihydroisoindole-5-carboxylate (CID 58493200) is phenyl 7-(dimethylamino)-6-methyl-2-(2-methylbutan-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,3-dihydroisoindole-5-carboxylate.

What is the SMILES notation for phenyl 7-(dimethylamino)-6-methyl-2-(2-methylbutan-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,3-dihydroisoindole-5-carboxylate?

The canonical SMILES for phenyl 7-(dimethylamino)-6-methyl-2-(2-methylbutan-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,3-dihydroisoindole-5-carboxylate is CCC(C)(C)N1Cc2c(c(N(C)C)c(C)c(C(=O)Oc3ccccc3)c2OC(=O)OC(C)(C)C)C1.

What is the InChIKey of phenyl 7-(dimethylamino)-6-methyl-2-(2-methylbutan-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,3-dihydroisoindole-5-carboxylate?

The InChIKey is UABAWMNLCLAXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O5/c1-10-28(6,7)30-16-20-21(17-30)24(34-26(32)35-27(3,4)5)22(18(2)23(20)29(8)9)25(31)33-19-14-12-11-13-15-19/h11-15H,10,16-17H2,1-9H3.

What are the key properties of phenyl 7-(dimethylamino)-6-methyl-2-(2-methylbutan-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,3-dihydroisoindole-5-carboxylate?

phenyl 7-(dimethylamino)-6-methyl-2-(2-methylbutan-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,3-dihydroisoindole-5-carboxylate has a molecular weight of 482.62 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 7-(dimethylamino)-6-methyl-2-(2-methylbutan-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,3-dihydroisoindole-5-carboxylate is sourced from PubChem (CID 58493200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).