5-(6-azaspiro[2.5]octan-6-yl)-3-[cyclopropyl(hydroxy)methyl]-6-ethynyl-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-[(1S)-1-hydroxyethyl]-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-[(1R)-1-hydroxyethyl]-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyprop-2-ynyl)-8H-isoquinolin-7-one

C103H110N10O10 — CID 158233506

IUPAC5-(6-azaspiro[2.5]octan-6-yl)-3-[cyclopropyl(hydroxy)methyl]-6-ethynyl-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-[(1S)-1-hydroxyethyl]-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-[(1R)-1-hydroxyethyl]-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyprop-2-ynyl)-8H-isoquinolin-7-one
SMILESC#CC1=C(N2CCC3(CC2)CC3)c2cc(C(C)O)ncc2CC1=O.C#CC1=C(N2CCC3(CC2)CC3)c2cc(C(O)C#C)ncc2CC1=O.C#CC1=C(N2CCC3(CC2)CC3)c2cc(C(O)C3CC3)ncc2CC1=O.C#CC1=C(N2CCC3(CC2)CC3)c2cc([C@@H](C)O)ncc2CC1=O.C#CC1=C(N2CCC3(CC2)CC3)c2cc([C@H](C)O)ncc2CC1=O
InChIInChI=1S/C22H24N2O2.C21H20N2O2.3C20H22N2O2/c1-2-16-19(25)11-15-13-23-18(21(26)14-3-4-14)12-17(15)20(16)24-9-7-22(5-6-22)8-10-24;1-3-15-19(25)11-14-13-22-17(18(24)4-2)12-16(14)20(15)23-9-7-21(5-6-21)8-10-23;3*1-3-15-18(24)10-14-12-21-17(13(2)23)11-16(14)19(15)22-8-6-20(4-5-20)7-9-22/h1,12-14,21,26H,3-11H2;1-2,12-13,18,24H,5-11H2;3*1,11-13,23H,4-10H2,2H3/t;;2*13-;/m..10./s1
InChIKeyGERDHXQAWLAWGD-CFELRTKLSA-N
MW1648.07 g/mol
LogP12.41
Rot. Bonds11

About 5-(6-azaspiro[2.5]octan-6-yl)-3-[cyclopropyl(hydroxy)methyl]-6-ethynyl-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-[(1S)-1-hydroxyethyl]-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-[(1R)-1-hydroxyethyl]-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyprop-2-ynyl)-8H-isoquinolin-7-one

5-(6-azaspiro[2.5]octan-6-yl)-3-[cyclopropyl(hydroxy)methyl]-6-ethynyl-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-[(1S)-1-hydroxyethyl]-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-[(1R)-1-hydroxyethyl]-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyprop-2-ynyl)-8H-isoquinolin-7-one (PubChem CID 158233506) has the molecular formula C103H110N10O10 and a molecular weight of 1648.07 g/mol. Its IUPAC name is 5-(6-azaspiro[2.5]octan-6-yl)-3-[cyclopropyl(hydroxy)methyl]-6-ethynyl-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-[(1S)-1-hydroxyethyl]-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-[(1R)-1-hydroxyethyl]-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyprop-2-ynyl)-8H-isoquinolin-7-one.

Molecular Properties

Compound Name5-(6-azaspiro[2.5]octan-6-yl)-3-[cyclopropyl(hydroxy)methyl]-6-ethynyl-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-[(1S)-1-hydroxyethyl]-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-[(1R)-1-hydroxyethyl]-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyprop-2-ynyl)-8H-isoquinolin-7-one
PubChem CID158233506
Molecular FormulaC103H110N10O10
Molecular Weight1648.07 g/mol
Exact Mass1646.84
IUPAC Name5-(6-azaspiro[2.5]octan-6-yl)-3-[cyclopropyl(hydroxy)methyl]-6-ethynyl-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-[(1S)-1-hydroxyethyl]-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-[(1R)-1-hydroxyethyl]-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyprop-2-ynyl)-8H-isoquinolin-7-one
SMILESC#CC1=C(N2CCC3(CC2)CC3)c2cc(C(C)O)ncc2CC1=O.C#CC1=C(N2CCC3(CC2)CC3)c2cc(C(O)C#C)ncc2CC1=O.C#CC1=C(N2CCC3(CC2)CC3)c2cc(C(O)C3CC3)ncc2CC1=O.C#CC1=C(N2CCC3(CC2)CC3)c2cc([C@@H](C)O)ncc2CC1=O.C#CC1=C(N2CCC3(CC2)CC3)c2cc([C@H](C)O)ncc2CC1=O
InChIInChI=1S/C22H24N2O2.C21H20N2O2.3C20H22N2O2/c1-2-16-19(25)11-15-13-23-18(21(26)14-3-4-14)12-17(15)20(16)24-9-7-22(5-6-22)8-10-24;1-3-15-19(25)11-14-13-22-17(18(24)4-2)12-16(14)20(15)23-9-7-21(5-6-21)8-10-23;3*1-3-15-18(24)10-14-12-21-17(13(2)23)11-16(14)19(15)22-8-6-20(4-5-20)7-9-22/h1,12-14,21,26H,3-11H2;1-2,12-13,18,24H,5-11H2;3*1,11-13,23H,4-10H2,2H3/t;;2*13-;/m..10./s1
InChIKeyGERDHXQAWLAWGD-CFELRTKLSA-N
XLogP12.41
TPSA267.15 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001648.07
LogP ≤ 512.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 5-(6-azaspiro[2.5]octan-6-yl)-3-[cyclopropyl(hydroxy)methyl]-6-ethynyl-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-[(1S)-1-hydroxyethyl]-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-[(1R)-1-hydroxyethyl]-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyprop-2-ynyl)-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)-3-[cyclopropyl(hydroxy)methyl]-6-ethynyl-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-[(1S)-1-hydroxyethyl]-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-[(1R)-1-hydroxyethyl]-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyprop-2-ynyl)-8H-isoquinolin-7-one?
The IUPAC name of 5-(6-azaspiro[2.5]octan-6-yl)-3-[cyclopropyl(hydroxy)methyl]-6-ethynyl-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-[(1S)-1-hydroxyethyl]-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-[(1R)-1-hydroxyethyl]-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyprop-2-ynyl)-8H-isoquinolin-7-one (CID 158233506) is 5-(6-azaspiro[2.5]octan-6-yl)-3-[cyclopropyl(hydroxy)methyl]-6-ethynyl-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-[(1S)-1-hydroxyethyl]-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-[(1R)-1-hydroxyethyl]-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyprop-2-ynyl)-8H-isoquinolin-7-one.
What is the SMILES notation for 5-(6-azaspiro[2.5]octan-6-yl)-3-[cyclopropyl(hydroxy)methyl]-6-ethynyl-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-[(1S)-1-hydroxyethyl]-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-[(1R)-1-hydroxyethyl]-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyprop-2-ynyl)-8H-isoquinolin-7-one?
The canonical SMILES for 5-(6-azaspiro[2.5]octan-6-yl)-3-[cyclopropyl(hydroxy)methyl]-6-ethynyl-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-[(1S)-1-hydroxyethyl]-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-[(1R)-1-hydroxyethyl]-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyprop-2-ynyl)-8H-isoquinolin-7-one is C#CC1=C(N2CCC3(CC2)CC3)c2cc(C(C)O)ncc2CC1=O.C#CC1=C(N2CCC3(CC2)CC3)c2cc(C(O)C#C)ncc2CC1=O.C#CC1=C(N2CCC3(CC2)CC3)c2cc(C(O)C3CC3)ncc2CC1=O.C#CC1=C(N2CCC3(CC2)CC3)c2cc([C@@H](C)O)ncc2CC1=O.C#CC1=C(N2CCC3(CC2)CC3)c2cc([C@H](C)O)ncc2CC1=O.
What is the InChIKey of 5-(6-azaspiro[2.5]octan-6-yl)-3-[cyclopropyl(hydroxy)methyl]-6-ethynyl-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-[(1S)-1-hydroxyethyl]-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-[(1R)-1-hydroxyethyl]-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyprop-2-ynyl)-8H-isoquinolin-7-one?
The InChIKey is GERDHXQAWLAWGD-CFELRTKLSA-N. The full InChI is InChI=1S/C22H24N2O2.C21H20N2O2.3C20H22N2O2/c1-2-16-19(25)11-15-13-23-18(21(26)14-3-4-14)12-17(15)20(16)24-9-7-22(5-6-22)8-10-24;1-3-15-19(25)11-14-13-22-17(18(24)4-2)12-16(14)20(15)23-9-7-21(5-6-21)8-10-23;3*1-3-15-18(24)10-14-12-21-17(13(2)23)11-16(14)19(15)22-8-6-20(4-5-20)7-9-22/h1,12-14,21,26H,3-11H2;1-2,12-13,18,24H,5-11H2;3*1,11-13,23H,4-10H2,2H3/t;;2*13-;/m..10./s1.
What are the key properties of 5-(6-azaspiro[2.5]octan-6-yl)-3-[cyclopropyl(hydroxy)methyl]-6-ethynyl-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-[(1S)-1-hydroxyethyl]-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-[(1R)-1-hydroxyethyl]-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyprop-2-ynyl)-8H-isoquinolin-7-one?
5-(6-azaspiro[2.5]octan-6-yl)-3-[cyclopropyl(hydroxy)methyl]-6-ethynyl-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-[(1S)-1-hydroxyethyl]-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-[(1R)-1-hydroxyethyl]-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyprop-2-ynyl)-8H-isoquinolin-7-one has a molecular weight of 1648.07 g/mol, XLogP of 12.41, 11 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-azaspiro[2.5]octan-6-yl)-3-[cyclopropyl(hydroxy)methyl]-6-ethynyl-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-[(1S)-1-hydroxyethyl]-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-[(1R)-1-hydroxyethyl]-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyprop-2-ynyl)-8H-isoquinolin-7-one is sourced from PubChem (CID 158233506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).