5-[2-(hydroxymethyl)-7-azaspiro[3.5]nonan-7-yl]-7-oxo-8H-isoquinoline-6-carbonitrile

C19H21N3O2 — CID 158720683

IUPAC5-[2-(hydroxymethyl)-7-azaspiro[3.5]nonan-7-yl]-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESN#CC1=C(N2CCC3(CC2)CC(CO)C3)c2ccncc2CC1=O
InChIInChI=1S/C19H21N3O2/c20-10-16-17(24)7-14-11-21-4-1-15(14)18(16)22-5-2-19(3-6-22)8-13(9-19)12-23/h1,4,11,13,23H,2-3,5-9,12H2
InChIKeyIJWMAVASDMLCOT-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.93
Rot. Bonds2

About 5-[2-(hydroxymethyl)-7-azaspiro[3.5]nonan-7-yl]-7-oxo-8H-isoquinoline-6-carbonitrile

5-[2-(hydroxymethyl)-7-azaspiro[3.5]nonan-7-yl]-7-oxo-8H-isoquinoline-6-carbonitrile (PubChem CID 158720683) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 5-[2-(hydroxymethyl)-7-azaspiro[3.5]nonan-7-yl]-7-oxo-8H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name5-[2-(hydroxymethyl)-7-azaspiro[3.5]nonan-7-yl]-7-oxo-8H-isoquinoline-6-carbonitrile
PubChem CID158720683
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name5-[2-(hydroxymethyl)-7-azaspiro[3.5]nonan-7-yl]-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESN#CC1=C(N2CCC3(CC2)CC(CO)C3)c2ccncc2CC1=O
InChIInChI=1S/C19H21N3O2/c20-10-16-17(24)7-14-11-21-4-1-15(14)18(16)22-5-2-19(3-6-22)8-13(9-19)12-23/h1,4,11,13,23H,2-3,5-9,12H2
InChIKeyIJWMAVASDMLCOT-UHFFFAOYSA-N
XLogP1.93
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(hydroxymethyl)-7-azaspiro[3.5]nonan-7-yl]-7-oxo-8H-isoquinoline-6-carbonitrile?
The IUPAC name of 5-[2-(hydroxymethyl)-7-azaspiro[3.5]nonan-7-yl]-7-oxo-8H-isoquinoline-6-carbonitrile (CID 158720683) is 5-[2-(hydroxymethyl)-7-azaspiro[3.5]nonan-7-yl]-7-oxo-8H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 5-[2-(hydroxymethyl)-7-azaspiro[3.5]nonan-7-yl]-7-oxo-8H-isoquinoline-6-carbonitrile?
The canonical SMILES for 5-[2-(hydroxymethyl)-7-azaspiro[3.5]nonan-7-yl]-7-oxo-8H-isoquinoline-6-carbonitrile is N#CC1=C(N2CCC3(CC2)CC(CO)C3)c2ccncc2CC1=O.
What is the InChIKey of 5-[2-(hydroxymethyl)-7-azaspiro[3.5]nonan-7-yl]-7-oxo-8H-isoquinoline-6-carbonitrile?
The InChIKey is IJWMAVASDMLCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c20-10-16-17(24)7-14-11-21-4-1-15(14)18(16)22-5-2-19(3-6-22)8-13(9-19)12-23/h1,4,11,13,23H,2-3,5-9,12H2.
What are the key properties of 5-[2-(hydroxymethyl)-7-azaspiro[3.5]nonan-7-yl]-7-oxo-8H-isoquinoline-6-carbonitrile?
5-[2-(hydroxymethyl)-7-azaspiro[3.5]nonan-7-yl]-7-oxo-8H-isoquinoline-6-carbonitrile has a molecular weight of 323.40 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(hydroxymethyl)-7-azaspiro[3.5]nonan-7-yl]-7-oxo-8H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 158720683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).