5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one

C21H24N2O2 — CID 157319199

IUPAC5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one
SMILESC#CC1=C(N2CCC3(CCC3)CC2)c2cc(C(C)O)ncc2CC1=O
InChIInChI=1S/C21H24N2O2/c1-3-16-19(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/h1,12-14,24H,4-11H2,2H3
InChIKeyHKCJPWWFXTUEHC-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.87
Rot. Bonds2

About 5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one

5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one (PubChem CID 157319199) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one.

Molecular Properties

Compound Name5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one
PubChem CID157319199
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one
SMILESC#CC1=C(N2CCC3(CCC3)CC2)c2cc(C(C)O)ncc2CC1=O
InChIInChI=1S/C21H24N2O2/c1-3-16-19(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/h1,12-14,24H,4-11H2,2H3
InChIKeyHKCJPWWFXTUEHC-UHFFFAOYSA-N
XLogP2.87
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one?
The IUPAC name of 5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one (CID 157319199) is 5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one.
What is the SMILES notation for 5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one?
The canonical SMILES for 5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one is C#CC1=C(N2CCC3(CCC3)CC2)c2cc(C(C)O)ncc2CC1=O.
What is the InChIKey of 5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one?
The InChIKey is HKCJPWWFXTUEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-3-16-19(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/h1,12-14,24H,4-11H2,2H3.
What are the key properties of 5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one?
5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one has a molecular weight of 336.44 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one is sourced from PubChem (CID 157319199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).