5-(7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile

C18H19N3O — CID 148938028

IUPAC5-(7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESN#CC1=C(N2CCC3(CCC3)CC2)c2ccncc2CC1=O
InChIInChI=1S/C18H19N3O/c19-11-15-16(22)10-13-12-20-7-2-14(13)17(15)21-8-5-18(6-9-21)3-1-4-18/h2,7,12H,1,3-6,8-10H2
InChIKeyPNIPJHYMTDPTRC-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.71
Rot. Bonds1

About 5-(7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile

5-(7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile (PubChem CID 148938028) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is 5-(7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name5-(7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
PubChem CID148938028
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name5-(7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESN#CC1=C(N2CCC3(CCC3)CC2)c2ccncc2CC1=O
InChIInChI=1S/C18H19N3O/c19-11-15-16(22)10-13-12-20-7-2-14(13)17(15)21-8-5-18(6-9-21)3-1-4-18/h2,7,12H,1,3-6,8-10H2
InChIKeyPNIPJHYMTDPTRC-UHFFFAOYSA-N
XLogP2.71
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The IUPAC name of 5-(7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile (CID 148938028) is 5-(7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 5-(7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The canonical SMILES for 5-(7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile is N#CC1=C(N2CCC3(CCC3)CC2)c2ccncc2CC1=O.
What is the InChIKey of 5-(7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The InChIKey is PNIPJHYMTDPTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O/c19-11-15-16(22)10-13-12-20-7-2-14(13)17(15)21-8-5-18(6-9-21)3-1-4-18/h2,7,12H,1,3-6,8-10H2.
What are the key properties of 5-(7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
5-(7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile has a molecular weight of 293.37 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 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)-7-oxo-8H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 148938028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).