5-acetyl-6-amino-2,3-dihydroisoindol-1-one;5-acetyl-6-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;5-acetyl-6-chloro-2,3-dihydroisoindol-1-one;2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;6-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-oxo-3H-isoindole-5-carboxylic acid;methyl 4-acetyl-3-aminobenzoate;methyl 4-acetyl-5-amino-2-bromobenzoate;methyl 4-acetyl-5-amino-2-cyanobenzoate

C100H88Br2Cl3N21O18 — CID 158480470

About 5-acetyl-6-amino-2,3-dihydroisoindol-1-one;5-acetyl-6-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;5-acetyl-6-chloro-2,3-dihydroisoindol-1-one;2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;6-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-oxo-3H-isoindole-5-carboxylic acid;methyl 4-acetyl-3-aminobenzoate;methyl 4-acetyl-5-amino-2-bromobenzoate;methyl 4-acetyl-5-amino-2-cyanobenzoate

5-acetyl-6-amino-2,3-dihydroisoindol-1-one;5-acetyl-6-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;5-acetyl-6-chloro-2,3-dihydroisoindol-1-one;2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;6-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-oxo-3H-isoindole-5-carboxylic acid;methyl 4-acetyl-3-aminobenzoate;methyl 4-acetyl-5-amino-2-bromobenzoate;methyl 4-acetyl-5-amino-2-cyanobenzoate (PubChem CID 158480470) has the molecular formula C100H88Br2Cl3N21O18 and a molecular weight of 2138.10 g/mol. Its IUPAC name is 5-acetyl-6-amino-2,3-dihydroisoindol-1-one;5-acetyl-6-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;5-acetyl-6-chloro-2,3-dihydroisoindol-1-one;2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;6-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-oxo-3H-isoindole-5-carboxylic acid;methyl 4-acetyl-3-aminobenzoate;methyl 4-acetyl-5-amino-2-bromobenzoate;methyl 4-acetyl-5-amino-2-cyanobenzoate.

Molecular Properties

• Compound Name: 5-acetyl-6-amino-2,3-dihydroisoindol-1-one;5-acetyl-6-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;5-acetyl-6-chloro-2,3-dihydroisoindol-1-one;2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;6-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-oxo-3H-isoindole-5-carboxylic acid;methyl 4-acetyl-3-aminobenzoate;methyl 4-acetyl-5-amino-2-bromobenzoate;methyl 4-acetyl-5-amino-2-cyanobenzoate
• PubChem CID: 158480470
• Molecular Formula: C100H88Br2Cl3N21O18
• Molecular Weight: 2138.10 g/mol
• Exact Mass: 2133.40
• IUPAC Name: 5-acetyl-6-amino-2,3-dihydroisoindol-1-one;5-acetyl-6-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;5-acetyl-6-chloro-2,3-dihydroisoindol-1-one;2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;6-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-oxo-3H-isoindole-5-carboxylic acid;methyl 4-acetyl-3-aminobenzoate;methyl 4-acetyl-5-amino-2-bromobenzoate;methyl 4-acetyl-5-amino-2-cyanobenzoate
• SMILES: Brc1cccc(-c2nncn2C2CC2)n1.CC(=O)c1cc2c(cc1Cl)C(=O)N(c1cccc(-c3nncn3C3CC3)n1)C2.CC(=O)c1cc2c(cc1Cl)C(=O)NC2.CC(=O)c1cc2c(cc1N)C(=O)NC2.COC(=O)c1cc(N)c(C(C)=O)cc1Br.COC(=O)c1cc(N)c(C(C)=O)cc1C#N.COC(=O)c1ccc(C(C)=O)c(N)c1.O=C(O)c1cc2c(cc1Cl)C(=O)N(c1cccc(-c3nncn3C3CC3)n1)C2
• InChI: InChI=1S/C20H16ClN5O2.C19H14ClN5O3.C11H10N2O3.C10H9BrN4.C10H10BrNO3.C10H8ClNO2.C10H10N2O2.C10H11NO3/c1-11(27)14-7-12-9-25(20(28)15(12)8-16(14)21)18-4-2-3-17(23-18)19-24-22-10-26(19)13-5-6-13;20-14-7-12-10(6-13(14)19(27)28)8-24(18(12)26)16-3-1-2-15(22-16)17-23-21-9-25(17)11-4-5-11;1-6(14)8-3-7(5-12)9(4-10(8)13)11(15)16-2;11-9-3-1-2-8(13-9)10-14-12-6-15(10)7-4-5-7;1-5(13)6-3-8(11)7(4-9(6)12)10(14)15-2;2*1-5(13)7-2-6-4-12-10(14)8(6)3-9(7)11;1-6(12)8-4-3-7(5-9(8)11)10(13)14-2/h2-4,7-8,10,13H,5-6,9H2,1H3;1-3,6-7,9,11H,4-5,8H2,(H,27,28);3-4H,13H2,1-2H3;1-3,6-7H,4-5H2;3-4H,12H2,1-2H3;2-3H,4H2,1H3,(H,12,14);2-3H,4,11H2,1H3,(H,12,14);3-5H,11H2,1-2H3
• InChIKey: HHLOHECOCKEDTN-UHFFFAOYSA-N
• XLogP: 16.22
• TPSA: 576.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 34
• Rotatable Bonds: 18
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2138.10
LogP ≤ 5	16.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-amino-2,3-dihydroisoindol-1-one;5-acetyl-6-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;5-acetyl-6-chloro-2,3-dihydroisoindol-1-one;2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;6-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-oxo-3H-isoindole-5-carboxylic acid;methyl 4-acetyl-3-aminobenzoate;methyl 4-acetyl-5-amino-2-bromobenzoate;methyl 4-acetyl-5-amino-2-cyanobenzoate?

The IUPAC name of 5-acetyl-6-amino-2,3-dihydroisoindol-1-one;5-acetyl-6-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;5-acetyl-6-chloro-2,3-dihydroisoindol-1-one;2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;6-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-oxo-3H-isoindole-5-carboxylic acid;methyl 4-acetyl-3-aminobenzoate;methyl 4-acetyl-5-amino-2-bromobenzoate;methyl 4-acetyl-5-amino-2-cyanobenzoate (CID 158480470) is 5-acetyl-6-amino-2,3-dihydroisoindol-1-one;5-acetyl-6-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;5-acetyl-6-chloro-2,3-dihydroisoindol-1-one;2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;6-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-oxo-3H-isoindole-5-carboxylic acid;methyl 4-acetyl-3-aminobenzoate;methyl 4-acetyl-5-amino-2-bromobenzoate;methyl 4-acetyl-5-amino-2-cyanobenzoate.

What is the SMILES notation for 5-acetyl-6-amino-2,3-dihydroisoindol-1-one;5-acetyl-6-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;5-acetyl-6-chloro-2,3-dihydroisoindol-1-one;2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;6-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-oxo-3H-isoindole-5-carboxylic acid;methyl 4-acetyl-3-aminobenzoate;methyl 4-acetyl-5-amino-2-bromobenzoate;methyl 4-acetyl-5-amino-2-cyanobenzoate?

The canonical SMILES for 5-acetyl-6-amino-2,3-dihydroisoindol-1-one;5-acetyl-6-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;5-acetyl-6-chloro-2,3-dihydroisoindol-1-one;2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;6-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-oxo-3H-isoindole-5-carboxylic acid;methyl 4-acetyl-3-aminobenzoate;methyl 4-acetyl-5-amino-2-bromobenzoate;methyl 4-acetyl-5-amino-2-cyanobenzoate is Brc1cccc(-c2nncn2C2CC2)n1.CC(=O)c1cc2c(cc1Cl)C(=O)N(c1cccc(-c3nncn3C3CC3)n1)C2.CC(=O)c1cc2c(cc1Cl)C(=O)NC2.CC(=O)c1cc2c(cc1N)C(=O)NC2.COC(=O)c1cc(N)c(C(C)=O)cc1Br.COC(=O)c1cc(N)c(C(C)=O)cc1C#N.COC(=O)c1ccc(C(C)=O)c(N)c1.O=C(O)c1cc2c(cc1Cl)C(=O)N(c1cccc(-c3nncn3C3CC3)n1)C2.

What is the InChIKey of 5-acetyl-6-amino-2,3-dihydroisoindol-1-one;5-acetyl-6-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;5-acetyl-6-chloro-2,3-dihydroisoindol-1-one;2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;6-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-oxo-3H-isoindole-5-carboxylic acid;methyl 4-acetyl-3-aminobenzoate;methyl 4-acetyl-5-amino-2-bromobenzoate;methyl 4-acetyl-5-amino-2-cyanobenzoate?

The InChIKey is HHLOHECOCKEDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O2.C19H14ClN5O3.C11H10N2O3.C10H9BrN4.C10H10BrNO3.C10H8ClNO2.C10H10N2O2.C10H11NO3/c1-11(27)14-7-12-9-25(20(28)15(12)8-16(14)21)18-4-2-3-17(23-18)19-24-22-10-26(19)13-5-6-13;20-14-7-12-10(6-13(14)19(27)28)8-24(18(12)26)16-3-1-2-15(22-16)17-23-21-9-25(17)11-4-5-11;1-6(14)8-3-7(5-12)9(4-10(8)13)11(15)16-2;11-9-3-1-2-8(13-9)10-14-12-6-15(10)7-4-5-7;1-5(13)6-3-8(11)7(4-9(6)12)10(14)15-2;2*1-5(13)7-2-6-4-12-10(14)8(6)3-9(7)11;1-6(12)8-4-3-7(5-9(8)11)10(13)14-2/h2-4,7-8,10,13H,5-6,9H2,1H3;1-3,6-7,9,11H,4-5,8H2,(H,27,28);3-4H,13H2,1-2H3;1-3,6-7H,4-5H2;3-4H,12H2,1-2H3;2-3H,4H2,1H3,(H,12,14);2-3H,4,11H2,1H3,(H,12,14);3-5H,11H2,1-2H3.

What are the key properties of 5-acetyl-6-amino-2,3-dihydroisoindol-1-one;5-acetyl-6-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;5-acetyl-6-chloro-2,3-dihydroisoindol-1-one;2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;6-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-oxo-3H-isoindole-5-carboxylic acid;methyl 4-acetyl-3-aminobenzoate;methyl 4-acetyl-5-amino-2-bromobenzoate;methyl 4-acetyl-5-amino-2-cyanobenzoate?

5-acetyl-6-amino-2,3-dihydroisoindol-1-one;5-acetyl-6-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;5-acetyl-6-chloro-2,3-dihydroisoindol-1-one;2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;6-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-oxo-3H-isoindole-5-carboxylic acid;methyl 4-acetyl-3-aminobenzoate;methyl 4-acetyl-5-amino-2-bromobenzoate;methyl 4-acetyl-5-amino-2-cyanobenzoate has a molecular weight of 2138.10 g/mol, XLogP of 16.22, 18 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetyl-6-amino-2,3-dihydroisoindol-1-one;5-acetyl-6-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;5-acetyl-6-chloro-2,3-dihydroisoindol-1-one;2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;6-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-oxo-3H-isoindole-5-carboxylic acid;methyl 4-acetyl-3-aminobenzoate;methyl 4-acetyl-5-amino-2-bromobenzoate;methyl 4-acetyl-5-amino-2-cyanobenzoate is sourced from PubChem (CID 158480470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).