2-[4-acetyl-5-[3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenoxy]propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-(dimethylamino)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]phenoxy]propyl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-(4-methylpiperazin-1-yl)phenoxy]propyl]pyridine-2-carboxylic acid

C157H158FN27O16S5 — CID 159243346

About 2-[4-acetyl-5-[3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenoxy]propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-(dimethylamino)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]phenoxy]propyl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-(4-methylpiperazin-1-yl)phenoxy]propyl]pyridine-2-carboxylic acid

2-[4-acetyl-5-[3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenoxy]propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-(dimethylamino)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]phenoxy]propyl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-(4-methylpiperazin-1-yl)phenoxy]propyl]pyridine-2-carboxylic acid (PubChem CID 159243346) has the molecular formula C157H158FN27O16S5 and a molecular weight of 2858.50 g/mol. Its IUPAC name is 2-[4-acetyl-5-[3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenoxy]propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-(dimethylamino)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]phenoxy]propyl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-(4-methylpiperazin-1-yl)phenoxy]propyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-acetyl-5-[3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenoxy]propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-(dimethylamino)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]phenoxy]propyl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-(4-methylpiperazin-1-yl)phenoxy]propyl]pyridine-2-carboxylic acid
• PubChem CID: 159243346
• Molecular Formula: C157H158FN27O16S5
• Molecular Weight: 2858.50 g/mol
• Exact Mass: 2856.10
• IUPAC Name: 2-[4-acetyl-5-[3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenoxy]propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-(dimethylamino)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]phenoxy]propyl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-(4-methylpiperazin-1-yl)phenoxy]propyl]pyridine-2-carboxylic acid
• SMILES: CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCOc1ccc(N2CCN(C)CC2)cc1F.CN(C)CCCCc1ncnc2c1cnn2-c1ccc(OCCCc2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1.CN(C)CCOc1ccc(-c2ccc(OCCCc3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)cc2)nc1.CN1CCN(c2ccc(OCCCc3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)cc2)CC1
• InChI: InChI=1S/C43H43N9O4S.C41H40N6O5S.C37H38N6O4S.C36H37FN6O3S2/c1-50(2)22-6-5-12-35-33-25-46-52(40(33)45-27-44-35)30-16-18-31(19-17-30)56-24-8-10-29-15-20-38(48-39(29)42(54)55)51-23-21-28-9-7-11-32(34(28)26-51)41(53)49-43-47-36-13-3-4-14-37(36)57-43;1-46(2)22-24-52-31-17-18-34(42-25-31)28-12-15-30(16-13-28)51-23-6-8-29-14-19-37(44-38(29)40(49)50)47-21-20-27-7-5-9-32(33(27)26-47)39(48)45-41-43-35-10-3-4-11-36(35)53-41;1-41-19-21-42(22-20-41)27-12-14-28(15-13-27)47-23-5-7-26-11-16-33(39-34(26)36(45)46)43-18-17-25-6-4-8-29(30(25)24-43)35(44)40-37-38-31-9-2-3-10-32(31)48-37;1-23(44)33-32(11-6-20-46-30-13-12-25(21-28(30)37)42-18-16-41(2)17-19-42)48-36(39-33)43-15-14-24-7-5-8-26(27(24)22-43)34(45)40-35-38-29-9-3-4-10-31(29)47-35/h3-4,7,9,11,13-20,25,27H,5-6,8,10,12,21-24,26H2,1-2H3,(H,54,55)(H,47,49,53);3-5,7,9-19,25H,6,8,20-24,26H2,1-2H3,(H,49,50)(H,43,45,48);2-4,6,8-16H,5,7,17-24H2,1H3,(H,45,46)(H,38,40,44);3-5,7-10,12-13,21H,6,11,14-20,22H2,1-2H3,(H,38,40,45)
• InChIKey: KUJGOIVAZRVOOS-UHFFFAOYSA-N
• XLogP: 27.09
• TPSA: 483.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 41
• Rotatable Bonds: 49
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2858.50
LogP ≤ 5	27.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-acetyl-5-[3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenoxy]propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-(dimethylamino)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]phenoxy]propyl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-(4-methylpiperazin-1-yl)phenoxy]propyl]pyridine-2-carboxylic acid?

The IUPAC name of 2-[4-acetyl-5-[3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenoxy]propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-(dimethylamino)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]phenoxy]propyl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-(4-methylpiperazin-1-yl)phenoxy]propyl]pyridine-2-carboxylic acid (CID 159243346) is 2-[4-acetyl-5-[3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenoxy]propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-(dimethylamino)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]phenoxy]propyl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-(4-methylpiperazin-1-yl)phenoxy]propyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 2-[4-acetyl-5-[3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenoxy]propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-(dimethylamino)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]phenoxy]propyl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-(4-methylpiperazin-1-yl)phenoxy]propyl]pyridine-2-carboxylic acid?

The canonical SMILES for 2-[4-acetyl-5-[3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenoxy]propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-(dimethylamino)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]phenoxy]propyl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-(4-methylpiperazin-1-yl)phenoxy]propyl]pyridine-2-carboxylic acid is CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCOc1ccc(N2CCN(C)CC2)cc1F.CN(C)CCCCc1ncnc2c1cnn2-c1ccc(OCCCc2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1.CN(C)CCOc1ccc(-c2ccc(OCCCc3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)cc2)nc1.CN1CCN(c2ccc(OCCCc3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)cc2)CC1.

What is the InChIKey of 2-[4-acetyl-5-[3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenoxy]propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-(dimethylamino)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]phenoxy]propyl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-(4-methylpiperazin-1-yl)phenoxy]propyl]pyridine-2-carboxylic acid?

The InChIKey is KUJGOIVAZRVOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43N9O4S.C41H40N6O5S.C37H38N6O4S.C36H37FN6O3S2/c1-50(2)22-6-5-12-35-33-25-46-52(40(33)45-27-44-35)30-16-18-31(19-17-30)56-24-8-10-29-15-20-38(48-39(29)42(54)55)51-23-21-28-9-7-11-32(34(28)26-51)41(53)49-43-47-36-13-3-4-14-37(36)57-43;1-46(2)22-24-52-31-17-18-34(42-25-31)28-12-15-30(16-13-28)51-23-6-8-29-14-19-37(44-38(29)40(49)50)47-21-20-27-7-5-9-32(33(27)26-47)39(48)45-41-43-35-10-3-4-11-36(35)53-41;1-41-19-21-42(22-20-41)27-12-14-28(15-13-27)47-23-5-7-26-11-16-33(39-34(26)36(45)46)43-18-17-25-6-4-8-29(30(25)24-43)35(44)40-37-38-31-9-2-3-10-32(31)48-37;1-23(44)33-32(11-6-20-46-30-13-12-25(21-28(30)37)42-18-16-41(2)17-19-42)48-36(39-33)43-15-14-24-7-5-8-26(27(24)22-43)34(45)40-35-38-29-9-3-4-10-31(29)47-35/h3-4,7,9,11,13-20,25,27H,5-6,8,10,12,21-24,26H2,1-2H3,(H,54,55)(H,47,49,53);3-5,7,9-19,25H,6,8,20-24,26H2,1-2H3,(H,49,50)(H,43,45,48);2-4,6,8-16H,5,7,17-24H2,1H3,(H,45,46)(H,38,40,44);3-5,7-10,12-13,21H,6,11,14-20,22H2,1-2H3,(H,38,40,45).

What are the key properties of 2-[4-acetyl-5-[3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenoxy]propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-(dimethylamino)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]phenoxy]propyl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-(4-methylpiperazin-1-yl)phenoxy]propyl]pyridine-2-carboxylic acid?

2-[4-acetyl-5-[3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenoxy]propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-(dimethylamino)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]phenoxy]propyl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-(4-methylpiperazin-1-yl)phenoxy]propyl]pyridine-2-carboxylic acid has a molecular weight of 2858.50 g/mol, XLogP of 27.09, 49 rotatable bonds, 7 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-acetyl-5-[3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenoxy]propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-(dimethylamino)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]phenoxy]propyl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-(4-methylpiperazin-1-yl)phenoxy]propyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 159243346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).