[2-(2-methoxyanilino)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate

C30H28N2O6 — CID 98339261

IUPAC[2-(2-methoxyanilino)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
SMILESCOc1ccccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@@H](c4ccccc4)C[C@H]3C2=O)c1
InChIInChI=1S/C30H28N2O6/c1-37-26-13-6-5-12-25(26)31-27(33)18-38-30(36)21-10-7-11-22(16-21)32-28(34)23-15-14-20(17-24(23)29(32)35)19-8-3-2-4-9-19/h2-13,16,20,23-24H,14-15,17-18H2,1H3,(H,31,33)/t20-,23-,24-/m1/s1
InChIKeyHJBMGJKFISZEGL-AGILITTLSA-N
MW512.56 g/mol
LogP4.56
Rot. Bonds7

About [2-(2-methoxyanilino)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate

[2-(2-methoxyanilino)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (PubChem CID 98339261) has the molecular formula C30H28N2O6 and a molecular weight of 512.56 g/mol. Its IUPAC name is [2-(2-methoxyanilino)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.

Molecular Properties

Compound Name[2-(2-methoxyanilino)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
PubChem CID98339261
Molecular FormulaC30H28N2O6
Molecular Weight512.56 g/mol
Exact Mass512.19
IUPAC Name[2-(2-methoxyanilino)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
SMILESCOc1ccccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@@H](c4ccccc4)C[C@H]3C2=O)c1
InChIInChI=1S/C30H28N2O6/c1-37-26-13-6-5-12-25(26)31-27(33)18-38-30(36)21-10-7-11-22(16-21)32-28(34)23-15-14-20(17-24(23)29(32)35)19-8-3-2-4-9-19/h2-13,16,20,23-24H,14-15,17-18H2,1H3,(H,31,33)/t20-,23-,24-/m1/s1
InChIKeyHJBMGJKFISZEGL-AGILITTLSA-N
XLogP4.56
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(2-methoxyanilino)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate with MolForge

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Related Compounds

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 124717319
phenacyl 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 92543039
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98339449
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 124716394
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98106707
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98214399
[2-(4-fluorophenyl)-2-oxoethyl] 3-[(3aS,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 100808337
decyl 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98324049
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98281021
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(3aS,5S,7aS)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 51447971
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98281008
3-[(3aS,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,3-dimethylphenyl)benzamide
CID 92538871

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
The IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (CID 98339261) is [2-(2-methoxyanilino)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.
What is the SMILES notation for [2-(2-methoxyanilino)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
The canonical SMILES for [2-(2-methoxyanilino)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is COc1ccccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@@H](c4ccccc4)C[C@H]3C2=O)c1.
What is the InChIKey of [2-(2-methoxyanilino)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
The InChIKey is HJBMGJKFISZEGL-AGILITTLSA-N. The full InChI is InChI=1S/C30H28N2O6/c1-37-26-13-6-5-12-25(26)31-27(33)18-38-30(36)21-10-7-11-22(16-21)32-28(34)23-15-14-20(17-24(23)29(32)35)19-8-3-2-4-9-19/h2-13,16,20,23-24H,14-15,17-18H2,1H3,(H,31,33)/t20-,23-,24-/m1/s1.
What are the key properties of [2-(2-methoxyanilino)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
[2-(2-methoxyanilino)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate has a molecular weight of 512.56 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyanilino)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is sourced from PubChem (CID 98339261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).