1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;N-methyl-5-[2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetyl]pyridine-2-carboxamide;1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone

C93H90N22O5S4 — CID 158150694

About 1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;N-methyl-5-[2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetyl]pyridine-2-carboxamide;1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone

1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;N-methyl-5-[2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetyl]pyridine-2-carboxamide;1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone (PubChem CID 158150694) has the molecular formula C93H90N22O5S4 and a molecular weight of 1724.16 g/mol. Its IUPAC name is 1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;N-methyl-5-[2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetyl]pyridine-2-carboxamide;1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;N-methyl-5-[2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetyl]pyridine-2-carboxamide;1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone
• PubChem CID: 158150694
• Molecular Formula: C93H90N22O5S4
• Molecular Weight: 1724.16 g/mol
• Exact Mass: 1722.63
• IUPAC Name: 1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;N-methyl-5-[2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetyl]pyridine-2-carboxamide;1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone
• SMILES: CNC(=O)c1ccc(C(=O)Cc2cc3cc(-c4nnc(C)s4)ccc3cn2)cn1.Cc1nnc(-c2ccc3cnc(CC(=O)c4ccc(N5CCN(C)CC5)nc4)cc3c2)s1.Cc1nnc(-c2ccc3cnc(CC(=O)c4cccc(N5CCN(C)CC5)c4)cc3c2)s1.Cc1nnc(-c2ccc3cnc(CC(=O)c4ccnc(NCCN(C)C)c4)cc3c2)s1
• InChI: InChI=1S/C25H25N5OS.C24H24N6OS.C23H24N6OS.C21H17N5O2S/c1-17-27-28-25(32-17)19-6-7-20-16-26-22(13-21(20)12-19)15-24(31)18-4-3-5-23(14-18)30-10-8-29(2)9-11-30;1-16-27-28-24(32-16)17-3-4-18-14-25-21(12-20(18)11-17)13-22(31)19-5-6-23(26-15-19)30-9-7-29(2)8-10-30;1-15-27-28-23(31-15)17-4-5-18-14-26-20(11-19(18)10-17)13-21(30)16-6-7-24-22(12-16)25-8-9-29(2)3;1-12-25-26-21(29-12)13-3-4-14-10-23-17(8-16(14)7-13)9-19(27)15-5-6-18(24-11-15)20(28)22-2/h3-7,12-14,16H,8-11,15H2,1-2H3;3-6,11-12,14-15H,7-10,13H2,1-2H3;4-7,10-12,14H,8-9,13H2,1-3H3,(H,24,25);3-8,10-11H,9H2,1-2H3,(H,22,28)
• InChIKey: FVBLMWKIYNALGL-UHFFFAOYSA-N
• XLogP: 14.97
• TPSA: 318.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 23
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1724.16
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;N-methyl-5-[2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetyl]pyridine-2-carboxamide;1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone?

The IUPAC name of 1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;N-methyl-5-[2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetyl]pyridine-2-carboxamide;1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone (CID 158150694) is 1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;N-methyl-5-[2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetyl]pyridine-2-carboxamide;1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone.

What is the SMILES notation for 1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;N-methyl-5-[2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetyl]pyridine-2-carboxamide;1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone?

The canonical SMILES for 1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;N-methyl-5-[2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetyl]pyridine-2-carboxamide;1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone is CNC(=O)c1ccc(C(=O)Cc2cc3cc(-c4nnc(C)s4)ccc3cn2)cn1.Cc1nnc(-c2ccc3cnc(CC(=O)c4ccc(N5CCN(C)CC5)nc4)cc3c2)s1.Cc1nnc(-c2ccc3cnc(CC(=O)c4cccc(N5CCN(C)CC5)c4)cc3c2)s1.Cc1nnc(-c2ccc3cnc(CC(=O)c4ccnc(NCCN(C)C)c4)cc3c2)s1.

What is the InChIKey of 1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;N-methyl-5-[2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetyl]pyridine-2-carboxamide;1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone?

The InChIKey is FVBLMWKIYNALGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5OS.C24H24N6OS.C23H24N6OS.C21H17N5O2S/c1-17-27-28-25(32-17)19-6-7-20-16-26-22(13-21(20)12-19)15-24(31)18-4-3-5-23(14-18)30-10-8-29(2)9-11-30;1-16-27-28-24(32-16)17-3-4-18-14-25-21(12-20(18)11-17)13-22(31)19-5-6-23(26-15-19)30-9-7-29(2)8-10-30;1-15-27-28-23(31-15)17-4-5-18-14-26-20(11-19(18)10-17)13-21(30)16-6-7-24-22(12-16)25-8-9-29(2)3;1-12-25-26-21(29-12)13-3-4-14-10-23-17(8-16(14)7-13)9-19(27)15-5-6-18(24-11-15)20(28)22-2/h3-7,12-14,16H,8-11,15H2,1-2H3;3-6,11-12,14-15H,7-10,13H2,1-2H3;4-7,10-12,14H,8-9,13H2,1-3H3,(H,24,25);3-8,10-11H,9H2,1-2H3,(H,22,28).

What are the key properties of 1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;N-methyl-5-[2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetyl]pyridine-2-carboxamide;1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone?

1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;N-methyl-5-[2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetyl]pyridine-2-carboxamide;1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone has a molecular weight of 1724.16 g/mol, XLogP of 14.97, 23 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;N-methyl-5-[2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetyl]pyridine-2-carboxamide;1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 158150694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).