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

C22H26N4O — CID 159464534

IUPAC3-(3-aminoazetidin-1-yl)-5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-8H-isoquinolin-7-one
SMILESC#CC1=C(N2CCC3(CCC3)CC2)c2cc(N3CC(N)C3)ncc2CC1=O
InChIInChI=1S/C22H26N4O/c1-2-17-19(27)10-15-12-24-20(26-13-16(23)14-26)11-18(15)21(17)25-8-6-22(7-9-25)4-3-5-22/h1,11-12,16H,3-10,13-14,23H2
InChIKeyHVGGZWRYPXCIAG-UHFFFAOYSA-N
MW362.48 g/mol
LogP1.96
Rot. Bonds2

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

3-(3-aminoazetidin-1-yl)-5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-8H-isoquinolin-7-one (PubChem CID 159464534) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 3-(3-aminoazetidin-1-yl)-5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-8H-isoquinolin-7-one.

Molecular Properties

Compound Name3-(3-aminoazetidin-1-yl)-5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-8H-isoquinolin-7-one
PubChem CID159464534
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name3-(3-aminoazetidin-1-yl)-5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-8H-isoquinolin-7-one
SMILESC#CC1=C(N2CCC3(CCC3)CC2)c2cc(N3CC(N)C3)ncc2CC1=O
InChIInChI=1S/C22H26N4O/c1-2-17-19(27)10-15-12-24-20(26-13-16(23)14-26)11-18(15)21(17)25-8-6-22(7-9-25)4-3-5-22/h1,11-12,16H,3-10,13-14,23H2
InChIKeyHVGGZWRYPXCIAG-UHFFFAOYSA-N
XLogP1.96
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(3-aminoazetidin-1-yl)-5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-8H-isoquinolin-7-one?
The IUPAC name of 3-(3-aminoazetidin-1-yl)-5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-8H-isoquinolin-7-one (CID 159464534) is 3-(3-aminoazetidin-1-yl)-5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-8H-isoquinolin-7-one.
What is the SMILES notation for 3-(3-aminoazetidin-1-yl)-5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-8H-isoquinolin-7-one?
The canonical SMILES for 3-(3-aminoazetidin-1-yl)-5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-8H-isoquinolin-7-one is C#CC1=C(N2CCC3(CCC3)CC2)c2cc(N3CC(N)C3)ncc2CC1=O.
What is the InChIKey of 3-(3-aminoazetidin-1-yl)-5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-8H-isoquinolin-7-one?
The InChIKey is HVGGZWRYPXCIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c1-2-17-19(27)10-15-12-24-20(26-13-16(23)14-26)11-18(15)21(17)25-8-6-22(7-9-25)4-3-5-22/h1,11-12,16H,3-10,13-14,23H2.
What are the key properties of 3-(3-aminoazetidin-1-yl)-5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-8H-isoquinolin-7-one?
3-(3-aminoazetidin-1-yl)-5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-8H-isoquinolin-7-one has a molecular weight of 362.48 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoazetidin-1-yl)-5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-8H-isoquinolin-7-one is sourced from PubChem (CID 159464534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).