8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(3-methylphenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-2-propan-2-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one

C100H84N24O8S4 — CID 157376885

IUPAC8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(3-methylphenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-2-propan-2-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
SMILESCC(C)n1c([C@H](C)Nc2nccc3scnc23)cc2cccc(-c3ccc(=O)n(C)c3)c2c1=O.COc1ncc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccon4)c(=O)c23)cn1.Cc1cccc(-n2c([C@H](C)Nc3ncnc4scnc34)cc3cccc(C)c3c2=O)c1.Cc1ncc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccon4)c(=O)c23)cn1
InChIInChI=1S/C26H25N5O2S.C25H19N7O3S.C25H19N7O2S.C24H21N5OS/c1-15(2)31-20(16(3)29-25-24-21(10-11-27-25)34-14-28-24)12-17-6-5-7-19(23(17)26(31)33)18-8-9-22(32)30(4)13-18;1-14(30-23-22-19(6-8-26-23)36-13-29-22)18-10-15-4-3-5-17(16-11-27-25(34-2)28-12-16)21(15)24(33)32(18)20-7-9-35-31-20;1-14(30-24-23-20(6-8-26-24)35-13-29-23)19-10-16-4-3-5-18(17-11-27-15(2)28-12-17)22(16)25(33)32(19)21-7-9-34-31-21;1-14-6-4-9-18(10-14)29-19(11-17-8-5-7-15(2)20(17)24(29)30)16(3)28-22-21-23(26-12-25-22)31-13-27-21/h5-16H,1-4H3,(H,27,29);3-14H,1-2H3,(H,26,30);3-14H,1-2H3,(H,26,30);4-13,16H,1-3H3,(H,25,26,28)/t16-;2*14-;16-/m0000/s1
InChIKeyBKKSJKBBUOZURX-JTTOFSQASA-N
MW1878.20 g/mol
LogP19.85
Rot. Bonds20

About 8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(3-methylphenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-2-propan-2-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one

8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(3-methylphenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-2-propan-2-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one (PubChem CID 157376885) has the molecular formula C100H84N24O8S4 and a molecular weight of 1878.20 g/mol. Its IUPAC name is 8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(3-methylphenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-2-propan-2-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(3-methylphenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-2-propan-2-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
PubChem CID157376885
Molecular FormulaC100H84N24O8S4
Molecular Weight1878.20 g/mol
Exact Mass1876.58
IUPAC Name8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(3-methylphenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-2-propan-2-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
SMILESCC(C)n1c([C@H](C)Nc2nccc3scnc23)cc2cccc(-c3ccc(=O)n(C)c3)c2c1=O.COc1ncc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccon4)c(=O)c23)cn1.Cc1cccc(-n2c([C@H](C)Nc3ncnc4scnc34)cc3cccc(C)c3c2=O)c1.Cc1ncc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccon4)c(=O)c23)cn1
InChIInChI=1S/C26H25N5O2S.C25H19N7O3S.C25H19N7O2S.C24H21N5OS/c1-15(2)31-20(16(3)29-25-24-21(10-11-27-25)34-14-28-24)12-17-6-5-7-19(23(17)26(31)33)18-8-9-22(32)30(4)13-18;1-14(30-23-22-19(6-8-26-23)36-13-29-22)18-10-15-4-3-5-17(16-11-27-25(34-2)28-12-16)21(15)24(33)32(18)20-7-9-35-31-20;1-14(30-24-23-20(6-8-26-24)35-13-29-23)19-10-16-4-3-5-18(17-11-27-15(2)28-12-17)22(16)25(33)32(19)21-7-9-34-31-21;1-14-6-4-9-18(10-14)29-19(11-17-8-5-7-15(2)20(17)24(29)30)16(3)28-22-21-23(26-12-25-22)31-13-27-21/h5-16H,1-4H3,(H,27,29);3-14H,1-2H3,(H,26,30);3-14H,1-2H3,(H,26,30);4-13,16H,1-3H3,(H,25,26,28)/t16-;2*14-;16-/m0000/s1
InChIKeyBKKSJKBBUOZURX-JTTOFSQASA-N
XLogP19.85
TPSA386.98 Ų
H-Bond Donors4
H-Bond Acceptors36
Rotatable Bonds20
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001878.20
LogP ≤ 519.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1036

Analyze 8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(3-methylphenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-2-propan-2-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(3-methylphenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-2-propan-2-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(3-methylphenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-2-propan-2-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one (CID 157376885) is 8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(3-methylphenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-2-propan-2-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(3-methylphenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-2-propan-2-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(3-methylphenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-2-propan-2-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-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(-c3ccc(=O)n(C)c3)c2c1=O.COc1ncc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccon4)c(=O)c23)cn1.Cc1cccc(-n2c([C@H](C)Nc3ncnc4scnc34)cc3cccc(C)c3c2=O)c1.Cc1ncc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccon4)c(=O)c23)cn1.
What is the InChIKey of 8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(3-methylphenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-2-propan-2-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is BKKSJKBBUOZURX-JTTOFSQASA-N. The full InChI is InChI=1S/C26H25N5O2S.C25H19N7O3S.C25H19N7O2S.C24H21N5OS/c1-15(2)31-20(16(3)29-25-24-21(10-11-27-25)34-14-28-24)12-17-6-5-7-19(23(17)26(31)33)18-8-9-22(32)30(4)13-18;1-14(30-23-22-19(6-8-26-23)36-13-29-22)18-10-15-4-3-5-17(16-11-27-25(34-2)28-12-16)21(15)24(33)32(18)20-7-9-35-31-20;1-14(30-24-23-20(6-8-26-24)35-13-29-23)19-10-16-4-3-5-18(17-11-27-15(2)28-12-17)22(16)25(33)32(19)21-7-9-34-31-21;1-14-6-4-9-18(10-14)29-19(11-17-8-5-7-15(2)20(17)24(29)30)16(3)28-22-21-23(26-12-25-22)31-13-27-21/h5-16H,1-4H3,(H,27,29);3-14H,1-2H3,(H,26,30);3-14H,1-2H3,(H,26,30);4-13,16H,1-3H3,(H,25,26,28)/t16-;2*14-;16-/m0000/s1.
What are the key properties of 8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(3-methylphenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-2-propan-2-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?
8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(3-methylphenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-2-propan-2-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 1878.20 g/mol, XLogP of 19.85, 20 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(3-methylphenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-2-propan-2-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 157376885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).