5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methoxy-8H-isoquinolin-7-one;5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(hydroxymethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-methoxy-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one

C97H104N10O8 — CID 157246554

IUPAC5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methoxy-8H-isoquinolin-7-one;5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(hydroxymethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-methoxy-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one
SMILESC#CC1=C(N2CCC3(CC2)CC3)c2cc(C)ncc2CC1=O.C#CC1=C(N2CCC3(CC2)CC3)c2cc(CO)ncc2CC1=O.C#CC1=C(N2CCC3(CC2)CC3)c2cc(OC)ncc2CC1=O.C#CC1=C(N2CCC3(CCC3)CC2)c2cc(C)ncc2CC1=O.C#CC1=C(N2CCC3(CCC3)CC2)c2cc(OC)ncc2CC1=O
InChIInChI=1S/C20H22N2O2.C20H22N2O.2C19H20N2O2.C19H20N2O/c1-3-15-17(23)11-14-13-21-18(24-2)12-16(14)19(15)22-9-7-20(8-10-22)5-4-6-20;1-3-16-18(23)12-15-13-21-14(2)11-17(15)19(16)22-9-7-20(8-10-22)5-4-6-20;1-3-14-16(22)10-13-12-20-17(23-2)11-15(13)18(14)21-8-6-19(4-5-19)7-9-21;1-2-15-17(23)9-13-11-20-14(12-22)10-16(13)18(15)21-7-5-19(3-4-19)6-8-21;1-3-15-17(22)11-14-12-20-13(2)10-16(14)18(15)21-8-6-19(4-5-19)7-9-21/h1,12-13H,4-11H2,2H3;1,11,13H,4-10,12H2,2H3;1,11-12H,4-10H2,2H3;1,10-11,22H,3-9,12H2;1,10,12H,4-9,11H2,2H3
InChIKeyAVVLEYMRAXNKSX-UHFFFAOYSA-N
MW1537.96 g/mol
LogP13.04
Rot. Bonds8

About 5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methoxy-8H-isoquinolin-7-one;5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(hydroxymethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-methoxy-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one

5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methoxy-8H-isoquinolin-7-one;5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(hydroxymethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-methoxy-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one (PubChem CID 157246554) has the molecular formula C97H104N10O8 and a molecular weight of 1537.96 g/mol. Its IUPAC name is 5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methoxy-8H-isoquinolin-7-one;5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(hydroxymethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-methoxy-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one.

Molecular Properties

Compound Name5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methoxy-8H-isoquinolin-7-one;5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(hydroxymethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-methoxy-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one
PubChem CID157246554
Molecular FormulaC97H104N10O8
Molecular Weight1537.96 g/mol
Exact Mass1536.80
IUPAC Name5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methoxy-8H-isoquinolin-7-one;5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(hydroxymethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-methoxy-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one
SMILESC#CC1=C(N2CCC3(CC2)CC3)c2cc(C)ncc2CC1=O.C#CC1=C(N2CCC3(CC2)CC3)c2cc(CO)ncc2CC1=O.C#CC1=C(N2CCC3(CC2)CC3)c2cc(OC)ncc2CC1=O.C#CC1=C(N2CCC3(CCC3)CC2)c2cc(C)ncc2CC1=O.C#CC1=C(N2CCC3(CCC3)CC2)c2cc(OC)ncc2CC1=O
InChIInChI=1S/C20H22N2O2.C20H22N2O.2C19H20N2O2.C19H20N2O/c1-3-15-17(23)11-14-13-21-18(24-2)12-16(14)19(15)22-9-7-20(8-10-22)5-4-6-20;1-3-16-18(23)12-15-13-21-14(2)11-17(15)19(16)22-9-7-20(8-10-22)5-4-6-20;1-3-14-16(22)10-13-12-20-17(23-2)11-15(13)18(14)21-8-6-19(4-5-19)7-9-21;1-2-15-17(23)9-13-11-20-14(12-22)10-16(13)18(15)21-7-5-19(3-4-19)6-8-21;1-3-15-17(22)11-14-12-20-13(2)10-16(14)18(15)21-8-6-19(4-5-19)7-9-21/h1,12-13H,4-11H2,2H3;1,11,13H,4-10,12H2,2H3;1,11-12H,4-10H2,2H3;1,10-11,22H,3-9,12H2;1,10,12H,4-9,11H2,2H3
InChIKeyAVVLEYMRAXNKSX-UHFFFAOYSA-N
XLogP13.04
TPSA204.69 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001537.96
LogP ≤ 513.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methoxy-8H-isoquinolin-7-one;5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(hydroxymethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-methoxy-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methoxy-8H-isoquinolin-7-one;5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(hydroxymethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-methoxy-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one?
The IUPAC name of 5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methoxy-8H-isoquinolin-7-one;5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(hydroxymethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-methoxy-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one (CID 157246554) is 5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methoxy-8H-isoquinolin-7-one;5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(hydroxymethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-methoxy-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one.
What is the SMILES notation for 5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methoxy-8H-isoquinolin-7-one;5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(hydroxymethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-methoxy-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one?
The canonical SMILES for 5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methoxy-8H-isoquinolin-7-one;5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(hydroxymethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-methoxy-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one is C#CC1=C(N2CCC3(CC2)CC3)c2cc(C)ncc2CC1=O.C#CC1=C(N2CCC3(CC2)CC3)c2cc(CO)ncc2CC1=O.C#CC1=C(N2CCC3(CC2)CC3)c2cc(OC)ncc2CC1=O.C#CC1=C(N2CCC3(CCC3)CC2)c2cc(C)ncc2CC1=O.C#CC1=C(N2CCC3(CCC3)CC2)c2cc(OC)ncc2CC1=O.
What is the InChIKey of 5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methoxy-8H-isoquinolin-7-one;5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(hydroxymethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-methoxy-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one?
The InChIKey is AVVLEYMRAXNKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2.C20H22N2O.2C19H20N2O2.C19H20N2O/c1-3-15-17(23)11-14-13-21-18(24-2)12-16(14)19(15)22-9-7-20(8-10-22)5-4-6-20;1-3-16-18(23)12-15-13-21-14(2)11-17(15)19(16)22-9-7-20(8-10-22)5-4-6-20;1-3-14-16(22)10-13-12-20-17(23-2)11-15(13)18(14)21-8-6-19(4-5-19)7-9-21;1-2-15-17(23)9-13-11-20-14(12-22)10-16(13)18(15)21-7-5-19(3-4-19)6-8-21;1-3-15-17(22)11-14-12-20-13(2)10-16(14)18(15)21-8-6-19(4-5-19)7-9-21/h1,12-13H,4-11H2,2H3;1,11,13H,4-10,12H2,2H3;1,11-12H,4-10H2,2H3;1,10-11,22H,3-9,12H2;1,10,12H,4-9,11H2,2H3.
What are the key properties of 5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methoxy-8H-isoquinolin-7-one;5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(hydroxymethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-methoxy-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one?
5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methoxy-8H-isoquinolin-7-one;5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(hydroxymethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-methoxy-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one has a molecular weight of 1537.96 g/mol, XLogP of 13.04, 8 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methoxy-8H-isoquinolin-7-one;5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(hydroxymethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-methoxy-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one is sourced from PubChem (CID 157246554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).