2-(6-acetylisoquinolin-3-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;3-amino-1,1-dimethylthiourea;2-[6-(5-amino-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;aminothiourea;2-(6-bromoisoquinolin-3-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;3-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoethyl]isoquinoline-6-carboxylic acid;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone

C119H132BrN31O8S4 — CID 157444178

About 2-(6-acetylisoquinolin-3-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;3-amino-1,1-dimethylthiourea;2-[6-(5-amino-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;aminothiourea;2-(6-bromoisoquinolin-3-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;3-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoethyl]isoquinoline-6-carboxylic acid;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone

2-(6-acetylisoquinolin-3-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;3-amino-1,1-dimethylthiourea;2-[6-(5-amino-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;aminothiourea;2-(6-bromoisoquinolin-3-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;3-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoethyl]isoquinoline-6-carboxylic acid;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone (PubChem CID 157444178) has the molecular formula C119H132BrN31O8S4 and a molecular weight of 2332.75 g/mol. Its IUPAC name is 2-(6-acetylisoquinolin-3-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;3-amino-1,1-dimethylthiourea;2-[6-(5-amino-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;aminothiourea;2-(6-bromoisoquinolin-3-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;3-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoethyl]isoquinoline-6-carboxylic acid;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-(6-acetylisoquinolin-3-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;3-amino-1,1-dimethylthiourea;2-[6-(5-amino-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;aminothiourea;2-(6-bromoisoquinolin-3-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;3-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoethyl]isoquinoline-6-carboxylic acid;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone
• PubChem CID: 157444178
• Molecular Formula: C119H132BrN31O8S4
• Molecular Weight: 2332.75 g/mol
• Exact Mass: 2329.89
• IUPAC Name: 2-(6-acetylisoquinolin-3-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;3-amino-1,1-dimethylthiourea;2-[6-(5-amino-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;aminothiourea;2-(6-bromoisoquinolin-3-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;3-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoethyl]isoquinoline-6-carboxylic acid;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone
• SMILES: CC(=O)c1ccc2cnc(CC(=O)c3ccnc(N4CCN(C)CC4)c3)cc2c1.CC(C)c1nnc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCN(C)CC5)c4)cc3c2)s1.CN(C)C(=S)NN.CN1CCN(c2cc(C(=O)Cc3cc4cc(-c5nnc(N)s5)ccc4cn3)ccn2)CC1.CN1CCN(c2cc(C(=O)Cc3cc4cc(Br)ccc4cn3)ccn2)CC1.CN1CCN(c2cc(C(=O)Cc3cc4cc(C(=O)O)ccc4cn3)ccn2)CC1.NNC(N)=S
• InChI: InChI=1S/C26H28N6OS.C23H23N7OS.C23H24N4O2.C22H22N4O3.C21H21BrN4O.C3H9N3S.CH5N3S/c1-17(2)25-29-30-26(34-25)19-4-5-20-16-28-22(13-21(20)12-19)15-23(33)18-6-7-27-24(14-18)32-10-8-31(3)9-11-32;1-29-6-8-30(9-7-29)21-12-15(4-5-25-21)20(31)13-19-11-18-10-16(2-3-17(18)14-26-19)22-27-28-23(24)32-22;1-16(28)17-3-4-19-15-25-21(12-20(19)11-17)14-22(29)18-5-6-24-23(13-18)27-9-7-26(2)8-10-27;1-25-6-8-26(9-7-25)21-12-15(4-5-23-21)20(27)13-19-11-18-10-16(22(28)29)2-3-17(18)14-24-19;1-25-6-8-26(9-7-25)21-12-15(4-5-23-21)20(27)13-19-11-17-10-18(22)3-2-16(17)14-24-19;1-6(2)3(7)5-4;2-1(5)4-3/h4-7,12-14,16-17H,8-11,15H2,1-3H3;2-5,10-12,14H,6-9,13H2,1H3,(H2,24,28);3-6,11-13,15H,7-10,14H2,1-2H3;2-5,10-12,14H,6-9,13H2,1H3,(H,28,29);2-5,10-12,14H,6-9,13H2,1H3;4H2,1-2H3,(H,5,7);3H2,(H3,2,4,5)
• InChIKey: BSAHHXUZGVIZLM-UHFFFAOYSA-N
• XLogP: 14.43
• TPSA: 483.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 38
• Rotatable Bonds: 25
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2332.75
LogP ≤ 5	14.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-acetylisoquinolin-3-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;3-amino-1,1-dimethylthiourea;2-[6-(5-amino-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;aminothiourea;2-(6-bromoisoquinolin-3-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;3-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoethyl]isoquinoline-6-carboxylic acid;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone?

The IUPAC name of 2-(6-acetylisoquinolin-3-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;3-amino-1,1-dimethylthiourea;2-[6-(5-amino-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;aminothiourea;2-(6-bromoisoquinolin-3-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;3-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoethyl]isoquinoline-6-carboxylic acid;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone (CID 157444178) is 2-(6-acetylisoquinolin-3-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;3-amino-1,1-dimethylthiourea;2-[6-(5-amino-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;aminothiourea;2-(6-bromoisoquinolin-3-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;3-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoethyl]isoquinoline-6-carboxylic acid;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone.

What is the SMILES notation for 2-(6-acetylisoquinolin-3-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;3-amino-1,1-dimethylthiourea;2-[6-(5-amino-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;aminothiourea;2-(6-bromoisoquinolin-3-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;3-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoethyl]isoquinoline-6-carboxylic acid;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone?

The canonical SMILES for 2-(6-acetylisoquinolin-3-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;3-amino-1,1-dimethylthiourea;2-[6-(5-amino-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;aminothiourea;2-(6-bromoisoquinolin-3-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;3-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoethyl]isoquinoline-6-carboxylic acid;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone is CC(=O)c1ccc2cnc(CC(=O)c3ccnc(N4CCN(C)CC4)c3)cc2c1.CC(C)c1nnc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCN(C)CC5)c4)cc3c2)s1.CN(C)C(=S)NN.CN1CCN(c2cc(C(=O)Cc3cc4cc(-c5nnc(N)s5)ccc4cn3)ccn2)CC1.CN1CCN(c2cc(C(=O)Cc3cc4cc(Br)ccc4cn3)ccn2)CC1.CN1CCN(c2cc(C(=O)Cc3cc4cc(C(=O)O)ccc4cn3)ccn2)CC1.NNC(N)=S.

What is the InChIKey of 2-(6-acetylisoquinolin-3-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;3-amino-1,1-dimethylthiourea;2-[6-(5-amino-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;aminothiourea;2-(6-bromoisoquinolin-3-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;3-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoethyl]isoquinoline-6-carboxylic acid;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone?

The InChIKey is BSAHHXUZGVIZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6OS.C23H23N7OS.C23H24N4O2.C22H22N4O3.C21H21BrN4O.C3H9N3S.CH5N3S/c1-17(2)25-29-30-26(34-25)19-4-5-20-16-28-22(13-21(20)12-19)15-23(33)18-6-7-27-24(14-18)32-10-8-31(3)9-11-32;1-29-6-8-30(9-7-29)21-12-15(4-5-25-21)20(31)13-19-11-18-10-16(2-3-17(18)14-26-19)22-27-28-23(24)32-22;1-16(28)17-3-4-19-15-25-21(12-20(19)11-17)14-22(29)18-5-6-24-23(13-18)27-9-7-26(2)8-10-27;1-25-6-8-26(9-7-25)21-12-15(4-5-23-21)20(27)13-19-11-18-10-16(22(28)29)2-3-17(18)14-24-19;1-25-6-8-26(9-7-25)21-12-15(4-5-23-21)20(27)13-19-11-17-10-18(22)3-2-16(17)14-24-19;1-6(2)3(7)5-4;2-1(5)4-3/h4-7,12-14,16-17H,8-11,15H2,1-3H3;2-5,10-12,14H,6-9,13H2,1H3,(H2,24,28);3-6,11-13,15H,7-10,14H2,1-2H3;2-5,10-12,14H,6-9,13H2,1H3,(H,28,29);2-5,10-12,14H,6-9,13H2,1H3;4H2,1-2H3,(H,5,7);3H2,(H3,2,4,5).

What are the key properties of 2-(6-acetylisoquinolin-3-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;3-amino-1,1-dimethylthiourea;2-[6-(5-amino-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;aminothiourea;2-(6-bromoisoquinolin-3-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;3-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoethyl]isoquinoline-6-carboxylic acid;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone?

2-(6-acetylisoquinolin-3-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;3-amino-1,1-dimethylthiourea;2-[6-(5-amino-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;aminothiourea;2-(6-bromoisoquinolin-3-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;3-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoethyl]isoquinoline-6-carboxylic acid;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone has a molecular weight of 2332.75 g/mol, XLogP of 14.43, 25 rotatable bonds, 7 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-acetylisoquinolin-3-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;3-amino-1,1-dimethylthiourea;2-[6-(5-amino-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;aminothiourea;2-(6-bromoisoquinolin-3-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;3-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoethyl]isoquinoline-6-carboxylic acid;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 157444178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).