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;2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzoic acid;3-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde

C120H92N18O10S4 — CID 162147655

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;2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzoic acid;3-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde

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;2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzoic acid;3-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde (PubChem CID 162147655) has the molecular formula C120H92N18O10S4 and a molecular weight of 2074.44 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;2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzoic acid;3-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde.

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;2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzoic acid;3-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde
• PubChem CID: 162147655
• Molecular Formula: C120H92N18O10S4
• Molecular Weight: 2074.44 g/mol
• Exact Mass: 2072.61
• 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;2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzoic acid;3-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde
• SMILES: COc1cc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccccc4)c(=O)c23)ccc1C(=O)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/C31H24N4O4S.C31H24N4O3S.C30H22N4O2S.C28H22N6OS/c1-18(34-29-28-26(13-14-32-29)40-17-33-28)24-15-20-7-6-10-22(19-11-12-23(31(37)38)25(16-19)39-2)27(20)30(36)35(24)21-8-4-3-5-9-21;1-19(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/h3-18H,1-2H3,(H,32,34)(H,37,38);3-19H,1-2H3,(H,32,34);2-19H,1H3,(H,31,33);2-17H,29H2,1H3,(H,31,33)/t18-;2*19-;17-/m0000/s1
• InChIKey: ZKTXKHYEXYMFKD-LMTJOHSLSA-N
• XLogP: 25.66
• TPSA: 368.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 25
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2074.44
LogP ≤ 5	25.66
H-Bond Donors ≤ 5	6
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;2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzoic acid;3-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde?

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;2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzoic acid;3-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde (CID 162147655) 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;2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzoic acid;3-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde.

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;2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzoic acid;3-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde?

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;2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzoic acid;3-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde is COc1cc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccccc4)c(=O)c23)ccc1C(=O)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;2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzoic acid;3-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde?

The InChIKey is ZKTXKHYEXYMFKD-LMTJOHSLSA-N. The full InChI is InChI=1S/C31H24N4O4S.C31H24N4O3S.C30H22N4O2S.C28H22N6OS/c1-18(34-29-28-26(13-14-32-29)40-17-33-28)24-15-20-7-6-10-22(19-11-12-23(31(37)38)25(16-19)39-2)27(20)30(36)35(24)21-8-4-3-5-9-21;1-19(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/h3-18H,1-2H3,(H,32,34)(H,37,38);3-19H,1-2H3,(H,32,34);2-19H,1H3,(H,31,33);2-17H,29H2,1H3,(H,31,33)/t18-;2*19-;17-/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;2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzoic acid;3-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde?

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;2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzoic acid;3-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde has a molecular weight of 2074.44 g/mol, XLogP of 25.66, 25 rotatable bonds, 6 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;2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzoic acid;3-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde is sourced from PubChem (CID 162147655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).