4-N-hydroxy-1,1-dimethyl-2-N-(4-methylphenyl)-3H-isoindole-2,4-dicarboxamide;methyl 1,1-dimethyl-2,3-dihydroisoindole-4-carboxylate;methyl 1,1-dimethyl-2-[(4-methylphenyl)carbamoyl]-3H-isoindole-4-carboxylate

C51H58N6O8 — CID 158379324

IUPAC4-N-hydroxy-1,1-dimethyl-2-N-(4-methylphenyl)-3H-isoindole-2,4-dicarboxamide;methyl 1,1-dimethyl-2,3-dihydroisoindole-4-carboxylate;methyl 1,1-dimethyl-2-[(4-methylphenyl)carbamoyl]-3H-isoindole-4-carboxylate
SMILESCOC(=O)c1cccc2c1CN(C(=O)Nc1ccc(C)cc1)C2(C)C.COC(=O)c1cccc2c1CNC2(C)C.Cc1ccc(NC(=O)N2Cc3c(C(=O)NO)cccc3C2(C)C)cc1
InChIInChI=1S/C20H22N2O3.C19H21N3O3.C12H15NO2/c1-13-8-10-14(11-9-13)21-19(24)22-12-16-15(18(23)25-4)6-5-7-17(16)20(22,2)3;1-12-7-9-13(10-8-12)20-18(24)22-11-15-14(17(23)21-25)5-4-6-16(15)19(22,2)3;1-12(2)10-6-4-5-8(11(14)15-3)9(10)7-13-12/h5-11H,12H2,1-4H3,(H,21,24);4-10,25H,11H2,1-3H3,(H,20,24)(H,21,23);4-6,13H,7H2,1-3H3
InChIKeyGVPARLXSNVTFFP-UHFFFAOYSA-N
MW883.06 g/mol
LogP9.27
Rot. Bonds5

About 4-N-hydroxy-1,1-dimethyl-2-N-(4-methylphenyl)-3H-isoindole-2,4-dicarboxamide;methyl 1,1-dimethyl-2,3-dihydroisoindole-4-carboxylate;methyl 1,1-dimethyl-2-[(4-methylphenyl)carbamoyl]-3H-isoindole-4-carboxylate

4-N-hydroxy-1,1-dimethyl-2-N-(4-methylphenyl)-3H-isoindole-2,4-dicarboxamide;methyl 1,1-dimethyl-2,3-dihydroisoindole-4-carboxylate;methyl 1,1-dimethyl-2-[(4-methylphenyl)carbamoyl]-3H-isoindole-4-carboxylate (PubChem CID 158379324) has the molecular formula C51H58N6O8 and a molecular weight of 883.06 g/mol. Its IUPAC name is 4-N-hydroxy-1,1-dimethyl-2-N-(4-methylphenyl)-3H-isoindole-2,4-dicarboxamide;methyl 1,1-dimethyl-2,3-dihydroisoindole-4-carboxylate;methyl 1,1-dimethyl-2-[(4-methylphenyl)carbamoyl]-3H-isoindole-4-carboxylate.

Molecular Properties

Compound Name4-N-hydroxy-1,1-dimethyl-2-N-(4-methylphenyl)-3H-isoindole-2,4-dicarboxamide;methyl 1,1-dimethyl-2,3-dihydroisoindole-4-carboxylate;methyl 1,1-dimethyl-2-[(4-methylphenyl)carbamoyl]-3H-isoindole-4-carboxylate
PubChem CID158379324
Molecular FormulaC51H58N6O8
Molecular Weight883.06 g/mol
Exact Mass882.43
IUPAC Name4-N-hydroxy-1,1-dimethyl-2-N-(4-methylphenyl)-3H-isoindole-2,4-dicarboxamide;methyl 1,1-dimethyl-2,3-dihydroisoindole-4-carboxylate;methyl 1,1-dimethyl-2-[(4-methylphenyl)carbamoyl]-3H-isoindole-4-carboxylate
SMILESCOC(=O)c1cccc2c1CN(C(=O)Nc1ccc(C)cc1)C2(C)C.COC(=O)c1cccc2c1CNC2(C)C.Cc1ccc(NC(=O)N2Cc3c(C(=O)NO)cccc3C2(C)C)cc1
InChIInChI=1S/C20H22N2O3.C19H21N3O3.C12H15NO2/c1-13-8-10-14(11-9-13)21-19(24)22-12-16-15(18(23)25-4)6-5-7-17(16)20(22,2)3;1-12-7-9-13(10-8-12)20-18(24)22-11-15-14(17(23)21-25)5-4-6-16(15)19(22,2)3;1-12(2)10-6-4-5-8(11(14)15-3)9(10)7-13-12/h5-11H,12H2,1-4H3,(H,21,24);4-10,25H,11H2,1-3H3,(H,20,24)(H,21,23);4-6,13H,7H2,1-3H3
InChIKeyGVPARLXSNVTFFP-UHFFFAOYSA-N
XLogP9.27
TPSA178.64 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.06
LogP ≤ 59.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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dimethyl 3-[[(3aS,4S,9aS,9bR)-2-methyl-1,3-dioxo-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindol-4-yl]methyl]-3-[[butyl(phenylcarbamoyl)amino]methyl]-2H-indole-1,5-dicarboxylate
CID 101144424
4-[4-[6-[4-[[4-(6-Methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)phenyl]methyl]phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]benzoyl]oxybutyl 4-methylbenzoate
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4-(1,3-dihydroisoindole-2-carbonylamino)benzoic acid;N-[4-(3-phenylpropylcarbamoyl)phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 69673164
[2-[[4-(3-Phenylpropylcarbamoyl)phenyl]carbamoyl]-1,3-dihydroisoindol-1-yl] 4-(1,3-dihydroisoindole-2-carbonylamino)benzoate
CID 69673175
N-hydroxy-2'-oxo-1'-phenylspiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxamide;methyl 2'-oxo-1'-phenylspiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxylate;methyl 2'-oxospiro[7,8-dihydro-5H-naphthalene-6,4'-pyrrolidine]-2-carboxylate
CID 157485728
N-hydroxy-1'-(4-methylphenyl)-2'-oxospiro[1,3-dihydroindene-2,3'-pyrrolidine]-4-carboxamide;methyl 1'-(4-methylphenyl)-2'-oxospiro[1,3-dihydroindene-2,3'-pyrrolidine]-4-carboxylate;methyl 2'-oxospiro[1,3-dihydroindene-2,3'-pyrrolidine]-4-carboxylate;1'-(4-methylphenyl)-2'-oxospiro[1,3-dihydroindene-2,3'-pyrrolidine]-4-carboxylic acid
CID 158145234
methyl 1,1-dimethyl-2-[(4-methylphenyl)carbamoyl]-3H-isoindole-4-carboxylate
CID 158379326
CID 159529164
CID 159529164
bromobenzene;N-hydroxy-2-phenyl-1,3-dihydroisoindole-4-carboxamide;methyl 2,3-dihydro-1H-isoindole-4-carboxylate;methyl 2-phenyl-1,3-dihydroisoindole-4-carboxylate
CID 159556611
N-hydroxy-1'-(4-methylphenyl)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxamide;methyl 1'-(4-methylphenyl)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylate;methyl 2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylate
CID 160464323

Frequently Asked Questions

What is the IUPAC name of 4-N-hydroxy-1,1-dimethyl-2-N-(4-methylphenyl)-3H-isoindole-2,4-dicarboxamide;methyl 1,1-dimethyl-2,3-dihydroisoindole-4-carboxylate;methyl 1,1-dimethyl-2-[(4-methylphenyl)carbamoyl]-3H-isoindole-4-carboxylate?
The IUPAC name of 4-N-hydroxy-1,1-dimethyl-2-N-(4-methylphenyl)-3H-isoindole-2,4-dicarboxamide;methyl 1,1-dimethyl-2,3-dihydroisoindole-4-carboxylate;methyl 1,1-dimethyl-2-[(4-methylphenyl)carbamoyl]-3H-isoindole-4-carboxylate (CID 158379324) is 4-N-hydroxy-1,1-dimethyl-2-N-(4-methylphenyl)-3H-isoindole-2,4-dicarboxamide;methyl 1,1-dimethyl-2,3-dihydroisoindole-4-carboxylate;methyl 1,1-dimethyl-2-[(4-methylphenyl)carbamoyl]-3H-isoindole-4-carboxylate.
What is the SMILES notation for 4-N-hydroxy-1,1-dimethyl-2-N-(4-methylphenyl)-3H-isoindole-2,4-dicarboxamide;methyl 1,1-dimethyl-2,3-dihydroisoindole-4-carboxylate;methyl 1,1-dimethyl-2-[(4-methylphenyl)carbamoyl]-3H-isoindole-4-carboxylate?
The canonical SMILES for 4-N-hydroxy-1,1-dimethyl-2-N-(4-methylphenyl)-3H-isoindole-2,4-dicarboxamide;methyl 1,1-dimethyl-2,3-dihydroisoindole-4-carboxylate;methyl 1,1-dimethyl-2-[(4-methylphenyl)carbamoyl]-3H-isoindole-4-carboxylate is COC(=O)c1cccc2c1CN(C(=O)Nc1ccc(C)cc1)C2(C)C.COC(=O)c1cccc2c1CNC2(C)C.Cc1ccc(NC(=O)N2Cc3c(C(=O)NO)cccc3C2(C)C)cc1.
What is the InChIKey of 4-N-hydroxy-1,1-dimethyl-2-N-(4-methylphenyl)-3H-isoindole-2,4-dicarboxamide;methyl 1,1-dimethyl-2,3-dihydroisoindole-4-carboxylate;methyl 1,1-dimethyl-2-[(4-methylphenyl)carbamoyl]-3H-isoindole-4-carboxylate?
The InChIKey is GVPARLXSNVTFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3.C19H21N3O3.C12H15NO2/c1-13-8-10-14(11-9-13)21-19(24)22-12-16-15(18(23)25-4)6-5-7-17(16)20(22,2)3;1-12-7-9-13(10-8-12)20-18(24)22-11-15-14(17(23)21-25)5-4-6-16(15)19(22,2)3;1-12(2)10-6-4-5-8(11(14)15-3)9(10)7-13-12/h5-11H,12H2,1-4H3,(H,21,24);4-10,25H,11H2,1-3H3,(H,20,24)(H,21,23);4-6,13H,7H2,1-3H3.
What are the key properties of 4-N-hydroxy-1,1-dimethyl-2-N-(4-methylphenyl)-3H-isoindole-2,4-dicarboxamide;methyl 1,1-dimethyl-2,3-dihydroisoindole-4-carboxylate;methyl 1,1-dimethyl-2-[(4-methylphenyl)carbamoyl]-3H-isoindole-4-carboxylate?
4-N-hydroxy-1,1-dimethyl-2-N-(4-methylphenyl)-3H-isoindole-2,4-dicarboxamide;methyl 1,1-dimethyl-2,3-dihydroisoindole-4-carboxylate;methyl 1,1-dimethyl-2-[(4-methylphenyl)carbamoyl]-3H-isoindole-4-carboxylate has a molecular weight of 883.06 g/mol, XLogP of 9.27, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-hydroxy-1,1-dimethyl-2-N-(4-methylphenyl)-3H-isoindole-2,4-dicarboxamide;methyl 1,1-dimethyl-2,3-dihydroisoindole-4-carboxylate;methyl 1,1-dimethyl-2-[(4-methylphenyl)carbamoyl]-3H-isoindole-4-carboxylate is sourced from PubChem (CID 158379324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).