8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde;3-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde;2-propan-2-yl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one

C113H90N20O7S4 — CID 158214122

About 8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde;3-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde;2-propan-2-yl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one

8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde;3-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde;2-propan-2-yl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one (PubChem CID 158214122) has the molecular formula C113H90N20O7S4 and a molecular weight of 1968.36 g/mol. Its IUPAC name is 8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde;3-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde;2-propan-2-yl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde;3-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde;2-propan-2-yl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
• PubChem CID: 158214122
• Molecular Formula: C113H90N20O7S4
• Molecular Weight: 1968.36 g/mol
• Exact Mass: 1966.62
• IUPAC Name: 8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde;3-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde;2-propan-2-yl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
• SMILES: CC(C)n1c([C@H](C)Nc2nccc3scnc23)cc2cccc(-c3ccnnc3)c2c1=O.COc1cc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccccc4)c(=O)c23)ccc1C=O.C[C@H](Nc1nccc2scnc12)c1cc2cccc(-c3cccc(C=O)c3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nccc2scnc12)c1cc2cccc(-c3cncc(N)c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C31H24N4O3S.C30H22N4O2S.C28H22N6OS.C24H22N6OS/c1-19(34-30-29-27(13-14-32-30)39-18-33-29)25-15-21-7-6-10-24(20-11-12-22(17-36)26(16-20)38-2)28(21)31(37)35(25)23-8-4-3-5-9-23;1-19(33-29-28-26(13-14-31-29)37-18-32-28)25-16-22-9-6-12-24(21-8-5-7-20(15-21)17-35)27(22)30(36)34(25)23-10-3-2-4-11-23;1-17(33-27-26-24(10-11-31-27)36-16-32-26)23-13-18-6-5-9-22(19-12-20(29)15-30-14-19)25(18)28(35)34(23)21-7-3-2-4-8-21;1-14(2)30-19(15(3)29-23-22-20(8-9-25-23)32-13-26-22)11-16-5-4-6-18(21(16)24(30)31)17-7-10-27-28-12-17/h3-19H,1-2H3,(H,32,34);2-19H,1H3,(H,31,33);2-17H,29H2,1H3,(H,31,33);4-15H,1-3H3,(H,25,29)/t2*19-;17-;15-/m0000/s1
• InChIKey: GCKYGTPQSCEHDB-XVCJCHFLSA-N
• XLogP: 24.33
• TPSA: 347.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 23
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1968.36
LogP ≤ 5	24.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde;3-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde;2-propan-2-yl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?

The IUPAC name of 8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde;3-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde;2-propan-2-yl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one (CID 158214122) is 8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde;3-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde;2-propan-2-yl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one.

What is the SMILES notation for 8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde;3-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde;2-propan-2-yl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?

The canonical SMILES for 8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde;3-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde;2-propan-2-yl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one is CC(C)n1c([C@H](C)Nc2nccc3scnc23)cc2cccc(-c3ccnnc3)c2c1=O.COc1cc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccccc4)c(=O)c23)ccc1C=O.C[C@H](Nc1nccc2scnc12)c1cc2cccc(-c3cccc(C=O)c3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nccc2scnc12)c1cc2cccc(-c3cncc(N)c3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde;3-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde;2-propan-2-yl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?

The InChIKey is GCKYGTPQSCEHDB-XVCJCHFLSA-N. The full InChI is InChI=1S/C31H24N4O3S.C30H22N4O2S.C28H22N6OS.C24H22N6OS/c1-19(34-30-29-27(13-14-32-30)39-18-33-29)25-15-21-7-6-10-24(20-11-12-22(17-36)26(16-20)38-2)28(21)31(37)35(25)23-8-4-3-5-9-23;1-19(33-29-28-26(13-14-31-29)37-18-32-28)25-16-22-9-6-12-24(21-8-5-7-20(15-21)17-35)27(22)30(36)34(25)23-10-3-2-4-11-23;1-17(33-27-26-24(10-11-31-27)36-16-32-26)23-13-18-6-5-9-22(19-12-20(29)15-30-14-19)25(18)28(35)34(23)21-7-3-2-4-8-21;1-14(2)30-19(15(3)29-23-22-20(8-9-25-23)32-13-26-22)11-16-5-4-6-18(21(16)24(30)31)17-7-10-27-28-12-17/h3-19H,1-2H3,(H,32,34);2-19H,1H3,(H,31,33);2-17H,29H2,1H3,(H,31,33);4-15H,1-3H3,(H,25,29)/t2*19-;17-;15-/m0000/s1.

What are the key properties of 8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde;3-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde;2-propan-2-yl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?

8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde;3-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde;2-propan-2-yl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 1968.36 g/mol, XLogP of 24.33, 23 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde;3-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde;2-propan-2-yl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 158214122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).