8-(6-methoxy-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyrimidin-5-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-8-[2-(trifluoromethyl)-4-pyridinyl]isoquinolin-1-one

C114H86F3N21O5S4 — CID 160516193

About 8-(6-methoxy-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyrimidin-5-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-8-[2-(trifluoromethyl)-4-pyridinyl]isoquinolin-1-one

8-(6-methoxy-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyrimidin-5-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-8-[2-(trifluoromethyl)-4-pyridinyl]isoquinolin-1-one (PubChem CID 160516193) has the molecular formula C114H86F3N21O5S4 and a molecular weight of 2015.35 g/mol. Its IUPAC name is 8-(6-methoxy-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyrimidin-5-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-8-[2-(trifluoromethyl)-4-pyridinyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 8-(6-methoxy-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyrimidin-5-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-8-[2-(trifluoromethyl)-4-pyridinyl]isoquinolin-1-one
• PubChem CID: 160516193
• Molecular Formula: C114H86F3N21O5S4
• Molecular Weight: 2015.35 g/mol
• Exact Mass: 2013.60
• IUPAC Name: 8-(6-methoxy-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyrimidin-5-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-8-[2-(trifluoromethyl)-4-pyridinyl]isoquinolin-1-one
• SMILES: COc1ccc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccccc4)c(=O)c23)cn1.C[C@H](Nc1nccc2scnc12)c1cc2cccc(-c3ccnc(C(F)(F)F)c3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nccc2scnc12)c1cc2cccc(-c3cncnc3)c2c(=O)n1-c1ccccc1.Cc1cncc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccccc4)c(=O)c23)c1
• InChI: InChI=1S/C29H20F3N5OS.C29H23N5O2S.C29H23N5OS.C27H20N6OS/c1-17(36-27-26-23(11-13-34-27)39-16-35-26)22-14-19-6-5-9-21(18-10-12-33-24(15-18)29(30,31)32)25(19)28(38)37(22)20-7-3-2-4-8-20;1-18(33-28-27-24(13-14-30-28)37-17-32-27)23-15-19-7-6-10-22(20-11-12-25(36-2)31-16-20)26(19)29(35)34(23)21-8-4-3-5-9-21;1-18-13-21(16-30-15-18)23-10-6-7-20-14-24(34(29(35)26(20)23)22-8-4-3-5-9-22)19(2)33-28-27-25(11-12-31-28)36-17-32-27;1-17(32-26-25-23(10-11-30-26)35-16-31-25)22-12-18-6-5-9-21(19-13-28-15-29-14-19)24(18)27(34)33(22)20-7-3-2-4-8-20/h2-17H,1H3,(H,34,36);3-18H,1-2H3,(H,30,33);3-17,19H,1-2H3,(H,31,33);2-17H,1H3,(H,30,32)/t17-;18-;19-;17-/m0000/s1
• InChIKey: QTRMLNQTNKGGKH-VKKDIFNTSA-N
• XLogP: 25.65
• TPSA: 312.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 21
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2015.35
LogP ≤ 5	25.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 8-(6-methoxy-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyrimidin-5-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-8-[2-(trifluoromethyl)-4-pyridinyl]isoquinolin-1-one?

The IUPAC name of 8-(6-methoxy-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyrimidin-5-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-8-[2-(trifluoromethyl)-4-pyridinyl]isoquinolin-1-one (CID 160516193) is 8-(6-methoxy-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyrimidin-5-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-8-[2-(trifluoromethyl)-4-pyridinyl]isoquinolin-1-one.

What is the SMILES notation for 8-(6-methoxy-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyrimidin-5-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-8-[2-(trifluoromethyl)-4-pyridinyl]isoquinolin-1-one?

The canonical SMILES for 8-(6-methoxy-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyrimidin-5-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-8-[2-(trifluoromethyl)-4-pyridinyl]isoquinolin-1-one is COc1ccc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccccc4)c(=O)c23)cn1.C[C@H](Nc1nccc2scnc12)c1cc2cccc(-c3ccnc(C(F)(F)F)c3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nccc2scnc12)c1cc2cccc(-c3cncnc3)c2c(=O)n1-c1ccccc1.Cc1cncc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccccc4)c(=O)c23)c1.

What is the InChIKey of 8-(6-methoxy-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyrimidin-5-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-8-[2-(trifluoromethyl)-4-pyridinyl]isoquinolin-1-one?

The InChIKey is QTRMLNQTNKGGKH-VKKDIFNTSA-N. The full InChI is InChI=1S/C29H20F3N5OS.C29H23N5O2S.C29H23N5OS.C27H20N6OS/c1-17(36-27-26-23(11-13-34-27)39-16-35-26)22-14-19-6-5-9-21(18-10-12-33-24(15-18)29(30,31)32)25(19)28(38)37(22)20-7-3-2-4-8-20;1-18(33-28-27-24(13-14-30-28)37-17-32-27)23-15-19-7-6-10-22(20-11-12-25(36-2)31-16-20)26(19)29(35)34(23)21-8-4-3-5-9-21;1-18-13-21(16-30-15-18)23-10-6-7-20-14-24(34(29(35)26(20)23)22-8-4-3-5-9-22)19(2)33-28-27-25(11-12-31-28)36-17-32-27;1-17(32-26-25-23(10-11-30-26)35-16-31-25)22-12-18-6-5-9-21(19-13-28-15-29-14-19)24(18)27(34)33(22)20-7-3-2-4-8-20/h2-17H,1H3,(H,34,36);3-18H,1-2H3,(H,30,33);3-17,19H,1-2H3,(H,31,33);2-17H,1H3,(H,30,32)/t17-;18-;19-;17-/m0000/s1.

What are the key properties of 8-(6-methoxy-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyrimidin-5-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-8-[2-(trifluoromethyl)-4-pyridinyl]isoquinolin-1-one?

8-(6-methoxy-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyrimidin-5-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-8-[2-(trifluoromethyl)-4-pyridinyl]isoquinolin-1-one has a molecular weight of 2015.35 g/mol, XLogP of 25.65, 21 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(6-methoxy-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyrimidin-5-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-8-[2-(trifluoromethyl)-4-pyridinyl]isoquinolin-1-one is sourced from PubChem (CID 160516193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).