3-acetyl-5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-8H-isoquinolin-7-one;5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;1-[5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-7-oxo-8H-isoquinolin-3-yl]ethyl acetate;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-propanoyl-8H-isoquinolin-7-one

C104H112N10O11 — CID 157319195

About 3-acetyl-5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-8H-isoquinolin-7-one;5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;1-[5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-7-oxo-8H-isoquinolin-3-yl]ethyl acetate;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-propanoyl-8H-isoquinolin-7-one

3-acetyl-5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-8H-isoquinolin-7-one;5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;1-[5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-7-oxo-8H-isoquinolin-3-yl]ethyl acetate;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-propanoyl-8H-isoquinolin-7-one (PubChem CID 157319195) has the molecular formula C104H112N10O11 and a molecular weight of 1678.10 g/mol. Its IUPAC name is 3-acetyl-5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-8H-isoquinolin-7-one;5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;1-[5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-7-oxo-8H-isoquinolin-3-yl]ethyl acetate;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-propanoyl-8H-isoquinolin-7-one.

Molecular Properties

• Compound Name: 3-acetyl-5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-8H-isoquinolin-7-one;5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;1-[5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-7-oxo-8H-isoquinolin-3-yl]ethyl acetate;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-propanoyl-8H-isoquinolin-7-one
• PubChem CID: 157319195
• Molecular Formula: C104H112N10O11
• Molecular Weight: 1678.10 g/mol
• Exact Mass: 1676.85
• IUPAC Name: 3-acetyl-5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-8H-isoquinolin-7-one;5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;1-[5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-7-oxo-8H-isoquinolin-3-yl]ethyl acetate;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-propanoyl-8H-isoquinolin-7-one
• SMILES: C#CC1=C(N2CCC3(CC2)CC3)c2cc(C(=O)CC)ncc2CC1=O.C#CC1=C(N2CCC3(CC2)CC3)c2cc(C(C)=O)ncc2CC1=O.C#CC1=C(N2CCC3(CC2)CC3)c2cc(C(C)O)ncc2CC1=O.C#CC1=C(N2CCC3(CC2)CC3)c2cc(C(C)OC(C)=O)ncc2CC1=O.C#CC1=C(N2CCC3(CCC3)CC2)c2cc(C(C)O)ncc2CC1=O
• InChI: InChI=1S/C22H24N2O3.C21H24N2O2.C21H22N2O2.C20H22N2O2.C20H20N2O2/c1-4-17-20(26)11-16-13-23-19(14(2)27-15(3)25)12-18(16)21(17)24-9-7-22(5-6-22)8-10-24;1-3-16-19(25)11-15-13-22-18(14(2)24)12-17(15)20(16)23-9-7-21(8-10-23)5-4-6-21;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;2*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/h1,12-14H,5-11H2,2-3H3;1,12-14,24H,4-11H2,2H3;1,12-13H,4-11H2,2H3;1,11-13,23H,4-10H2,2H3;1,11-12H,4-10H2,2H3
• InChIKey: BDYUCMWKIDRPMB-UHFFFAOYSA-N
• XLogP: 14.05
• TPSA: 266.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1678.10
LogP ≤ 5	14.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-8H-isoquinolin-7-one;5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;1-[5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-7-oxo-8H-isoquinolin-3-yl]ethyl acetate;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-propanoyl-8H-isoquinolin-7-one?

The IUPAC name of 3-acetyl-5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-8H-isoquinolin-7-one;5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;1-[5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-7-oxo-8H-isoquinolin-3-yl]ethyl acetate;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-propanoyl-8H-isoquinolin-7-one (CID 157319195) is 3-acetyl-5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-8H-isoquinolin-7-one;5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;1-[5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-7-oxo-8H-isoquinolin-3-yl]ethyl acetate;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-propanoyl-8H-isoquinolin-7-one.

What is the SMILES notation for 3-acetyl-5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-8H-isoquinolin-7-one;5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;1-[5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-7-oxo-8H-isoquinolin-3-yl]ethyl acetate;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-propanoyl-8H-isoquinolin-7-one?

The canonical SMILES for 3-acetyl-5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-8H-isoquinolin-7-one;5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;1-[5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-7-oxo-8H-isoquinolin-3-yl]ethyl acetate;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-propanoyl-8H-isoquinolin-7-one is C#CC1=C(N2CCC3(CC2)CC3)c2cc(C(=O)CC)ncc2CC1=O.C#CC1=C(N2CCC3(CC2)CC3)c2cc(C(C)=O)ncc2CC1=O.C#CC1=C(N2CCC3(CC2)CC3)c2cc(C(C)O)ncc2CC1=O.C#CC1=C(N2CCC3(CC2)CC3)c2cc(C(C)OC(C)=O)ncc2CC1=O.C#CC1=C(N2CCC3(CCC3)CC2)c2cc(C(C)O)ncc2CC1=O.

What is the InChIKey of 3-acetyl-5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-8H-isoquinolin-7-one;5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;1-[5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-7-oxo-8H-isoquinolin-3-yl]ethyl acetate;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-propanoyl-8H-isoquinolin-7-one?

The InChIKey is BDYUCMWKIDRPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3.C21H24N2O2.C21H22N2O2.C20H22N2O2.C20H20N2O2/c1-4-17-20(26)11-16-13-23-19(14(2)27-15(3)25)12-18(16)21(17)24-9-7-22(5-6-22)8-10-24;1-3-16-19(25)11-15-13-22-18(14(2)24)12-17(15)20(16)23-9-7-21(8-10-23)5-4-6-21;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;2*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/h1,12-14H,5-11H2,2-3H3;1,12-14,24H,4-11H2,2H3;1,12-13H,4-11H2,2H3;1,11-13,23H,4-10H2,2H3;1,11-12H,4-10H2,2H3.

What are the key properties of 3-acetyl-5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-8H-isoquinolin-7-one;5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;1-[5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-7-oxo-8H-isoquinolin-3-yl]ethyl acetate;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-propanoyl-8H-isoquinolin-7-one?

3-acetyl-5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-8H-isoquinolin-7-one;5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;1-[5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-7-oxo-8H-isoquinolin-3-yl]ethyl acetate;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-propanoyl-8H-isoquinolin-7-one has a molecular weight of 1678.10 g/mol, XLogP of 14.05, 12 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-8H-isoquinolin-7-one;5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;1-[5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-7-oxo-8H-isoquinolin-3-yl]ethyl acetate;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-propanoyl-8H-isoquinolin-7-one is sourced from PubChem (CID 157319195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).