3-[6-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-aminopiperidine-2,6-dione;4-bromo-2-methylbenzoic acid;3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(4-chlorophenyl)-2,2-difluoroacetic acid;3-[6-[4-(4-chlorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;methanesulfonic acid;methyl 4-bromo-2-(bromomethyl)benzoate;methyl 4-bromo-2-methylbenzoate;hydrochloride

C104H98Br5Cl3F4N12O26S — CID 159618673

IUPAC3-[6-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-aminopiperidine-2,6-dione;4-bromo-2-methylbenzoic acid;3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(4-chlorophenyl)-2,2-difluoroacetic acid;3-[6-[4-(4-chlorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;methanesulfonic acid;methyl 4-bromo-2-(bromomethyl)benzoate;methyl 4-bromo-2-methylbenzoate;hydrochloride
SMILESCOC(=O)c1ccc(Br)cc1C.COC(=O)c1ccc(Br)cc1CBr.CS(=O)(=O)O.Cc1cc(Br)ccc1C(=O)O.Cl.NC1CCC(=O)NC1=O.NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.O=C(O)C(F)(F)c1ccc(Cl)cc1.O=C1CCC(N2Cc3cc(Br)ccc3C2=O)C(=O)N1.O=C1CCC(N2Cc3cc(CCC(=O)C(F)(F)c4ccc(Cl)cc4)ccc3C2=O)C(=O)N1.[C-]#[N+]c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C23H19ClF2N2O4.C14H11N3O3.C14H15N3O3.C13H11BrN2O3.C9H8Br2O2.C9H9BrO2.C8H7BrO2.C8H5ClF2O2.C5H8N2O2.CH4O3S.ClH/c24-16-5-3-15(4-6-16)23(25,26)19(29)9-2-13-1-7-17-14(11-13)12-28(22(17)32)18-8-10-20(30)27-21(18)31;1-15-9-2-3-10-8(6-9)7-17(14(10)20)11-4-5-12(18)16-13(11)19;15-6-8-1-2-10-9(5-8)7-17(14(10)20)11-3-4-12(18)16-13(11)19;14-8-1-2-9-7(5-8)6-16(13(9)19)10-3-4-11(17)15-12(10)18;1-13-9(12)8-3-2-7(11)4-6(8)5-10;1-6-5-7(10)3-4-8(6)9(11)12-2;1-5-4-6(9)2-3-7(5)8(10)11;9-6-3-1-5(2-4-6)8(10,11)7(12)13;6-3-1-2-4(8)7-5(3)9;1-5(2,3)4;/h1,3-7,11,18H,2,8-10,12H2,(H,27,30,31);2-3,6,11H,4-5,7H2,(H,16,18,19);1-2,5,11H,3-4,6-7,15H2,(H,16,18,19);1-2,5,10H,3-4,6H2,(H,15,17,18);2-4H,5H2,1H3;3-5H,1-2H3;2-4H,1H3,(H,10,11);1-4H,(H,12,13);3H,1-2,6H2,(H,7,8,9);1H3,(H,2,3,4);1H
InChIKeyUNIAZFRCLWBKCN-UHFFFAOYSA-N
MW2545.92 g/mol
LogP14.83
Rot. Bonds16

About 3-[6-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-aminopiperidine-2,6-dione;4-bromo-2-methylbenzoic acid;3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(4-chlorophenyl)-2,2-difluoroacetic acid;3-[6-[4-(4-chlorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;methanesulfonic acid;methyl 4-bromo-2-(bromomethyl)benzoate;methyl 4-bromo-2-methylbenzoate;hydrochloride

3-[6-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-aminopiperidine-2,6-dione;4-bromo-2-methylbenzoic acid;3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(4-chlorophenyl)-2,2-difluoroacetic acid;3-[6-[4-(4-chlorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;methanesulfonic acid;methyl 4-bromo-2-(bromomethyl)benzoate;methyl 4-bromo-2-methylbenzoate;hydrochloride (PubChem CID 159618673) has the molecular formula C104H98Br5Cl3F4N12O26S and a molecular weight of 2545.92 g/mol. Its IUPAC name is 3-[6-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-aminopiperidine-2,6-dione;4-bromo-2-methylbenzoic acid;3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(4-chlorophenyl)-2,2-difluoroacetic acid;3-[6-[4-(4-chlorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;methanesulfonic acid;methyl 4-bromo-2-(bromomethyl)benzoate;methyl 4-bromo-2-methylbenzoate;hydrochloride.

Molecular Properties

Compound Name3-[6-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-aminopiperidine-2,6-dione;4-bromo-2-methylbenzoic acid;3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(4-chlorophenyl)-2,2-difluoroacetic acid;3-[6-[4-(4-chlorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;methanesulfonic acid;methyl 4-bromo-2-(bromomethyl)benzoate;methyl 4-bromo-2-methylbenzoate;hydrochloride
PubChem CID159618673
Molecular FormulaC104H98Br5Cl3F4N12O26S
Molecular Weight2545.92 g/mol
Exact Mass2538.14
IUPAC Name3-[6-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-aminopiperidine-2,6-dione;4-bromo-2-methylbenzoic acid;3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(4-chlorophenyl)-2,2-difluoroacetic acid;3-[6-[4-(4-chlorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;methanesulfonic acid;methyl 4-bromo-2-(bromomethyl)benzoate;methyl 4-bromo-2-methylbenzoate;hydrochloride
SMILESCOC(=O)c1ccc(Br)cc1C.COC(=O)c1ccc(Br)cc1CBr.CS(=O)(=O)O.Cc1cc(Br)ccc1C(=O)O.Cl.NC1CCC(=O)NC1=O.NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.O=C(O)C(F)(F)c1ccc(Cl)cc1.O=C1CCC(N2Cc3cc(Br)ccc3C2=O)C(=O)N1.O=C1CCC(N2Cc3cc(CCC(=O)C(F)(F)c4ccc(Cl)cc4)ccc3C2=O)C(=O)N1.[C-]#[N+]c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C23H19ClF2N2O4.C14H11N3O3.C14H15N3O3.C13H11BrN2O3.C9H8Br2O2.C9H9BrO2.C8H7BrO2.C8H5ClF2O2.C5H8N2O2.CH4O3S.ClH/c24-16-5-3-15(4-6-16)23(25,26)19(29)9-2-13-1-7-17-14(11-13)12-28(22(17)32)18-8-10-20(30)27-21(18)31;1-15-9-2-3-10-8(6-9)7-17(14(10)20)11-4-5-12(18)16-13(11)19;15-6-8-1-2-10-9(5-8)7-17(14(10)20)11-3-4-12(18)16-13(11)19;14-8-1-2-9-7(5-8)6-16(13(9)19)10-3-4-11(17)15-12(10)18;1-13-9(12)8-3-2-7(11)4-6(8)5-10;1-6-5-7(10)3-4-8(6)9(11)12-2;1-5-4-6(9)2-3-7(5)8(10)11;9-6-3-1-5(2-4-6)8(10,11)7(12)13;6-3-1-2-4(8)7-5(3)9;1-5(2,3)4;/h1,3-7,11,18H,2,8-10,12H2,(H,27,30,31);2-3,6,11H,4-5,7H2,(H,16,18,19);1-2,5,11H,3-4,6-7,15H2,(H,16,18,19);1-2,5,10H,3-4,6H2,(H,15,17,18);2-4H,5H2,1H3;3-5H,1-2H3;2-4H,1H3,(H,10,11);1-4H,(H,12,13);3H,1-2,6H2,(H,7,8,9);1H3,(H,2,3,4);1H
InChIKeyUNIAZFRCLWBKCN-UHFFFAOYSA-N
XLogP14.83
TPSA567.13 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002545.92
LogP ≤ 514.83
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[6-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-aminopiperidine-2,6-dione;4-bromo-2-methylbenzoic acid;3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(4-chlorophenyl)-2,2-difluoroacetic acid;3-[6-[4-(4-chlorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;methanesulfonic acid;methyl 4-bromo-2-(bromomethyl)benzoate;methyl 4-bromo-2-methylbenzoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-aminopiperidine-2,6-dione;4-bromo-2-methylbenzoic acid;3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(4-chlorophenyl)-2,2-difluoroacetic acid;3-[6-[4-(4-chlorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;methanesulfonic acid;methyl 4-bromo-2-(bromomethyl)benzoate;methyl 4-bromo-2-methylbenzoate;hydrochloride?
The IUPAC name of 3-[6-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-aminopiperidine-2,6-dione;4-bromo-2-methylbenzoic acid;3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(4-chlorophenyl)-2,2-difluoroacetic acid;3-[6-[4-(4-chlorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;methanesulfonic acid;methyl 4-bromo-2-(bromomethyl)benzoate;methyl 4-bromo-2-methylbenzoate;hydrochloride (CID 159618673) is 3-[6-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-aminopiperidine-2,6-dione;4-bromo-2-methylbenzoic acid;3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(4-chlorophenyl)-2,2-difluoroacetic acid;3-[6-[4-(4-chlorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;methanesulfonic acid;methyl 4-bromo-2-(bromomethyl)benzoate;methyl 4-bromo-2-methylbenzoate;hydrochloride.
What is the SMILES notation for 3-[6-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-aminopiperidine-2,6-dione;4-bromo-2-methylbenzoic acid;3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(4-chlorophenyl)-2,2-difluoroacetic acid;3-[6-[4-(4-chlorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;methanesulfonic acid;methyl 4-bromo-2-(bromomethyl)benzoate;methyl 4-bromo-2-methylbenzoate;hydrochloride?
The canonical SMILES for 3-[6-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-aminopiperidine-2,6-dione;4-bromo-2-methylbenzoic acid;3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(4-chlorophenyl)-2,2-difluoroacetic acid;3-[6-[4-(4-chlorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;methanesulfonic acid;methyl 4-bromo-2-(bromomethyl)benzoate;methyl 4-bromo-2-methylbenzoate;hydrochloride is COC(=O)c1ccc(Br)cc1C.COC(=O)c1ccc(Br)cc1CBr.CS(=O)(=O)O.Cc1cc(Br)ccc1C(=O)O.Cl.NC1CCC(=O)NC1=O.NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.O=C(O)C(F)(F)c1ccc(Cl)cc1.O=C1CCC(N2Cc3cc(Br)ccc3C2=O)C(=O)N1.O=C1CCC(N2Cc3cc(CCC(=O)C(F)(F)c4ccc(Cl)cc4)ccc3C2=O)C(=O)N1.[C-]#[N+]c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[6-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-aminopiperidine-2,6-dione;4-bromo-2-methylbenzoic acid;3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(4-chlorophenyl)-2,2-difluoroacetic acid;3-[6-[4-(4-chlorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;methanesulfonic acid;methyl 4-bromo-2-(bromomethyl)benzoate;methyl 4-bromo-2-methylbenzoate;hydrochloride?
The InChIKey is UNIAZFRCLWBKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N2O4.C14H11N3O3.C14H15N3O3.C13H11BrN2O3.C9H8Br2O2.C9H9BrO2.C8H7BrO2.C8H5ClF2O2.C5H8N2O2.CH4O3S.ClH/c24-16-5-3-15(4-6-16)23(25,26)19(29)9-2-13-1-7-17-14(11-13)12-28(22(17)32)18-8-10-20(30)27-21(18)31;1-15-9-2-3-10-8(6-9)7-17(14(10)20)11-4-5-12(18)16-13(11)19;15-6-8-1-2-10-9(5-8)7-17(14(10)20)11-3-4-12(18)16-13(11)19;14-8-1-2-9-7(5-8)6-16(13(9)19)10-3-4-11(17)15-12(10)18;1-13-9(12)8-3-2-7(11)4-6(8)5-10;1-6-5-7(10)3-4-8(6)9(11)12-2;1-5-4-6(9)2-3-7(5)8(10)11;9-6-3-1-5(2-4-6)8(10,11)7(12)13;6-3-1-2-4(8)7-5(3)9;1-5(2,3)4;/h1,3-7,11,18H,2,8-10,12H2,(H,27,30,31);2-3,6,11H,4-5,7H2,(H,16,18,19);1-2,5,11H,3-4,6-7,15H2,(H,16,18,19);1-2,5,10H,3-4,6H2,(H,15,17,18);2-4H,5H2,1H3;3-5H,1-2H3;2-4H,1H3,(H,10,11);1-4H,(H,12,13);3H,1-2,6H2,(H,7,8,9);1H3,(H,2,3,4);1H.
What are the key properties of 3-[6-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-aminopiperidine-2,6-dione;4-bromo-2-methylbenzoic acid;3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(4-chlorophenyl)-2,2-difluoroacetic acid;3-[6-[4-(4-chlorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;methanesulfonic acid;methyl 4-bromo-2-(bromomethyl)benzoate;methyl 4-bromo-2-methylbenzoate;hydrochloride?
3-[6-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-aminopiperidine-2,6-dione;4-bromo-2-methylbenzoic acid;3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(4-chlorophenyl)-2,2-difluoroacetic acid;3-[6-[4-(4-chlorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;methanesulfonic acid;methyl 4-bromo-2-(bromomethyl)benzoate;methyl 4-bromo-2-methylbenzoate;hydrochloride has a molecular weight of 2545.92 g/mol, XLogP of 14.83, 16 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-aminopiperidine-2,6-dione;4-bromo-2-methylbenzoic acid;3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(4-chlorophenyl)-2,2-difluoroacetic acid;3-[6-[4-(4-chlorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;methanesulfonic acid;methyl 4-bromo-2-(bromomethyl)benzoate;methyl 4-bromo-2-methylbenzoate;hydrochloride is sourced from PubChem (CID 159618673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).