5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(4-hydroxybutanoyl)-8H-isoquinolin-7-one;3-ethyl-6-ethynyl-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-3-(2-hydroxypropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-5-[(3S)-3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-8H-isoquinolin-7-one;6-ethynyl-5-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-8H-isoquinolin-7-one

C118H128N16O13S — CID 159438873

IUPAC5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(4-hydroxybutanoyl)-8H-isoquinolin-7-one;3-ethyl-6-ethynyl-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-3-(2-hydroxypropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-5-[(3S)-3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-8H-isoquinolin-7-one;6-ethynyl-5-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-8H-isoquinolin-7-one
SMILESC#CC1=C(N2CCC(C)(OC)CC2)c2cc(C(C)(C)O)ncc2CC1=O.C#CC1=C(N2CCC(C)(OC)CC2)c2cc(C(C)O)ncc2CC1=O.C#CC1=C(N2CCC(C)(OC)CC2)c2cc(CC)ncc2CC1=O.C#CC1=C(N2CCC3(CC2)CC3)c2cc(C(=O)CCCO)ncc2CC1=O.C#CC1=C(N2CC[C@H](c3nccs3)C2)c2ccncc2CC1=O.C#CC1=C(N2CC[C@H](n3cncn3)C2)c2ccncc2CC1=O
InChIInChI=1S/C22H24N2O3.C21H26N2O3.C20H24N2O3.C20H24N2O2.C18H15N3OS.C17H15N5O/c1-2-16-20(27)12-15-14-23-18(19(26)4-3-11-25)13-17(15)21(16)24-9-7-22(5-6-22)8-10-24;1-6-15-17(24)11-14-13-22-18(20(2,3)25)12-16(14)19(15)23-9-7-21(4,26-5)8-10-23;1-5-15-18(24)10-14-12-21-17(13(2)23)11-16(14)19(15)22-8-6-20(3,25-4)7-9-22;1-5-15-12-17-14(13-21-15)11-18(23)16(6-2)19(17)22-9-7-20(3,24-4)8-10-22;1-2-14-16(22)9-13-10-19-5-3-15(13)17(14)21-7-4-12(11-21)18-20-6-8-23-18;1-2-14-16(23)7-12-8-18-5-3-15(12)17(14)21-6-4-13(9-21)22-11-19-10-20-22/h1,13-14,25H,3-12H2;1,12-13,25H,7-11H2,2-5H3;1,11-13,23H,6-10H2,2-4H3;2,12-13H,5,7-11H2,1,3-4H3;1,3,5-6,8,10,12H,4,7,9,11H2;1,3,5,8,10-11,13H,4,6-7,9H2/t;;;;12-;13-/m....00/s1
InChIKeyLRXPQZPGEUCPQA-WHYQKIBMSA-N
MW2010.49 g/mol
LogP12.97
Rot. Bonds18

About 5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(4-hydroxybutanoyl)-8H-isoquinolin-7-one;3-ethyl-6-ethynyl-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-3-(2-hydroxypropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-5-[(3S)-3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-8H-isoquinolin-7-one;6-ethynyl-5-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-8H-isoquinolin-7-one

5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(4-hydroxybutanoyl)-8H-isoquinolin-7-one;3-ethyl-6-ethynyl-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-3-(2-hydroxypropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-5-[(3S)-3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-8H-isoquinolin-7-one;6-ethynyl-5-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-8H-isoquinolin-7-one (PubChem CID 159438873) has the molecular formula C118H128N16O13S and a molecular weight of 2010.49 g/mol. Its IUPAC name is 5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(4-hydroxybutanoyl)-8H-isoquinolin-7-one;3-ethyl-6-ethynyl-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-3-(2-hydroxypropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-5-[(3S)-3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-8H-isoquinolin-7-one;6-ethynyl-5-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-8H-isoquinolin-7-one.

Molecular Properties

Compound Name5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(4-hydroxybutanoyl)-8H-isoquinolin-7-one;3-ethyl-6-ethynyl-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-3-(2-hydroxypropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-5-[(3S)-3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-8H-isoquinolin-7-one;6-ethynyl-5-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-8H-isoquinolin-7-one
PubChem CID159438873
Molecular FormulaC118H128N16O13S
Molecular Weight2010.49 g/mol
Exact Mass2008.96
IUPAC Name5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(4-hydroxybutanoyl)-8H-isoquinolin-7-one;3-ethyl-6-ethynyl-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-3-(2-hydroxypropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-5-[(3S)-3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-8H-isoquinolin-7-one;6-ethynyl-5-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-8H-isoquinolin-7-one
SMILESC#CC1=C(N2CCC(C)(OC)CC2)c2cc(C(C)(C)O)ncc2CC1=O.C#CC1=C(N2CCC(C)(OC)CC2)c2cc(C(C)O)ncc2CC1=O.C#CC1=C(N2CCC(C)(OC)CC2)c2cc(CC)ncc2CC1=O.C#CC1=C(N2CCC3(CC2)CC3)c2cc(C(=O)CCCO)ncc2CC1=O.C#CC1=C(N2CC[C@H](c3nccs3)C2)c2ccncc2CC1=O.C#CC1=C(N2CC[C@H](n3cncn3)C2)c2ccncc2CC1=O
InChIInChI=1S/C22H24N2O3.C21H26N2O3.C20H24N2O3.C20H24N2O2.C18H15N3OS.C17H15N5O/c1-2-16-20(27)12-15-14-23-18(19(26)4-3-11-25)13-17(15)21(16)24-9-7-22(5-6-22)8-10-24;1-6-15-17(24)11-14-13-22-18(20(2,3)25)12-16(14)19(15)23-9-7-21(4,26-5)8-10-23;1-5-15-18(24)10-14-12-21-17(13(2)23)11-16(14)19(15)22-8-6-20(3,25-4)7-9-22;1-5-15-12-17-14(13-21-15)11-18(23)16(6-2)19(17)22-9-7-20(3,24-4)8-10-22;1-2-14-16(22)9-13-10-19-5-3-15(13)17(14)21-7-4-12(11-21)18-20-6-8-23-18;1-2-14-16(23)7-12-8-18-5-3-15(12)17(14)21-6-4-13(9-21)22-11-19-10-20-22/h1,13-14,25H,3-12H2;1,12-13,25H,7-11H2,2-5H3;1,11-13,23H,6-10H2,2-4H3;2,12-13H,5,7-11H2,1,3-4H3;1,3,5-6,8,10,12H,4,7,9,11H2;1,3,5,8,10-11,13H,4,6-7,9H2/t;;;;12-;13-/m....00/s1
InChIKeyLRXPQZPGEUCPQA-WHYQKIBMSA-N
XLogP12.97
TPSA348.25 Ų
H-Bond Donors3
H-Bond Acceptors30
Rotatable Bonds18
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002010.49
LogP ≤ 512.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(4-hydroxybutanoyl)-8H-isoquinolin-7-one;3-ethyl-6-ethynyl-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-3-(2-hydroxypropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-5-[(3S)-3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-8H-isoquinolin-7-one;6-ethynyl-5-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-8H-isoquinolin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(4-hydroxybutanoyl)-8H-isoquinolin-7-one;3-ethyl-6-ethynyl-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-3-(2-hydroxypropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-5-[(3S)-3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-8H-isoquinolin-7-one;6-ethynyl-5-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-8H-isoquinolin-7-one?
The IUPAC name of 5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(4-hydroxybutanoyl)-8H-isoquinolin-7-one;3-ethyl-6-ethynyl-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-3-(2-hydroxypropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-5-[(3S)-3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-8H-isoquinolin-7-one;6-ethynyl-5-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-8H-isoquinolin-7-one (CID 159438873) is 5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(4-hydroxybutanoyl)-8H-isoquinolin-7-one;3-ethyl-6-ethynyl-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-3-(2-hydroxypropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-5-[(3S)-3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-8H-isoquinolin-7-one;6-ethynyl-5-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-8H-isoquinolin-7-one.
What is the SMILES notation for 5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(4-hydroxybutanoyl)-8H-isoquinolin-7-one;3-ethyl-6-ethynyl-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-3-(2-hydroxypropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-5-[(3S)-3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-8H-isoquinolin-7-one;6-ethynyl-5-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-8H-isoquinolin-7-one?
The canonical SMILES for 5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(4-hydroxybutanoyl)-8H-isoquinolin-7-one;3-ethyl-6-ethynyl-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-3-(2-hydroxypropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-5-[(3S)-3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-8H-isoquinolin-7-one;6-ethynyl-5-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-8H-isoquinolin-7-one is C#CC1=C(N2CCC(C)(OC)CC2)c2cc(C(C)(C)O)ncc2CC1=O.C#CC1=C(N2CCC(C)(OC)CC2)c2cc(C(C)O)ncc2CC1=O.C#CC1=C(N2CCC(C)(OC)CC2)c2cc(CC)ncc2CC1=O.C#CC1=C(N2CCC3(CC2)CC3)c2cc(C(=O)CCCO)ncc2CC1=O.C#CC1=C(N2CC[C@H](c3nccs3)C2)c2ccncc2CC1=O.C#CC1=C(N2CC[C@H](n3cncn3)C2)c2ccncc2CC1=O.
What is the InChIKey of 5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(4-hydroxybutanoyl)-8H-isoquinolin-7-one;3-ethyl-6-ethynyl-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-3-(2-hydroxypropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-5-[(3S)-3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-8H-isoquinolin-7-one;6-ethynyl-5-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-8H-isoquinolin-7-one?
The InChIKey is LRXPQZPGEUCPQA-WHYQKIBMSA-N. The full InChI is InChI=1S/C22H24N2O3.C21H26N2O3.C20H24N2O3.C20H24N2O2.C18H15N3OS.C17H15N5O/c1-2-16-20(27)12-15-14-23-18(19(26)4-3-11-25)13-17(15)21(16)24-9-7-22(5-6-22)8-10-24;1-6-15-17(24)11-14-13-22-18(20(2,3)25)12-16(14)19(15)23-9-7-21(4,26-5)8-10-23;1-5-15-18(24)10-14-12-21-17(13(2)23)11-16(14)19(15)22-8-6-20(3,25-4)7-9-22;1-5-15-12-17-14(13-21-15)11-18(23)16(6-2)19(17)22-9-7-20(3,24-4)8-10-22;1-2-14-16(22)9-13-10-19-5-3-15(13)17(14)21-7-4-12(11-21)18-20-6-8-23-18;1-2-14-16(23)7-12-8-18-5-3-15(12)17(14)21-6-4-13(9-21)22-11-19-10-20-22/h1,13-14,25H,3-12H2;1,12-13,25H,7-11H2,2-5H3;1,11-13,23H,6-10H2,2-4H3;2,12-13H,5,7-11H2,1,3-4H3;1,3,5-6,8,10,12H,4,7,9,11H2;1,3,5,8,10-11,13H,4,6-7,9H2/t;;;;12-;13-/m....00/s1.
What are the key properties of 5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(4-hydroxybutanoyl)-8H-isoquinolin-7-one;3-ethyl-6-ethynyl-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-3-(2-hydroxypropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-5-[(3S)-3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-8H-isoquinolin-7-one;6-ethynyl-5-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-8H-isoquinolin-7-one?
5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(4-hydroxybutanoyl)-8H-isoquinolin-7-one;3-ethyl-6-ethynyl-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-3-(2-hydroxypropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-5-[(3S)-3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-8H-isoquinolin-7-one;6-ethynyl-5-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-8H-isoquinolin-7-one has a molecular weight of 2010.49 g/mol, XLogP of 12.97, 18 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(4-hydroxybutanoyl)-8H-isoquinolin-7-one;3-ethyl-6-ethynyl-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-3-(2-hydroxypropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one;6-ethynyl-5-[(3S)-3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-8H-isoquinolin-7-one;6-ethynyl-5-[(3S)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-8H-isoquinolin-7-one is sourced from PubChem (CID 159438873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).