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

C28H38N2O5 — CID 58493200

IUPACphenyl 7-(dimethylamino)-6-methyl-2-(2-methylbutan-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,3-dihydroisoindole-5-carboxylate
SMILESCCC(C)(C)N1Cc2c(c(N(C)C)c(C)c(C(=O)Oc3ccccc3)c2OC(=O)OC(C)(C)C)C1
InChIInChI=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
InChIKeyUABAWMNLCLAXEU-UHFFFAOYSA-N
MW482.62 g/mol
LogP6.10
Rot. Bonds6

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 Namephenyl 7-(dimethylamino)-6-methyl-2-(2-methylbutan-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,3-dihydroisoindole-5-carboxylate
PubChem CID58493200
Molecular FormulaC28H38N2O5
Molecular Weight482.62 g/mol
Exact Mass482.28
IUPAC Namephenyl 7-(dimethylamino)-6-methyl-2-(2-methylbutan-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,3-dihydroisoindole-5-carboxylate
SMILESCCC(C)(C)N1Cc2c(c(N(C)C)c(C)c(C(=O)Oc3ccccc3)c2OC(=O)OC(C)(C)C)C1
InChIInChI=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
InChIKeyUABAWMNLCLAXEU-UHFFFAOYSA-N
XLogP6.10
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).