5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropyl)-7-oxo-8H-isoquinoline-6-carbonitrile

C21H25N3O2 — CID 157251877

IUPAC5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropyl)-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESCC(C)C(O)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC2(CC1)CC2
InChIInChI=1S/C21H25N3O2/c1-13(2)20(26)17-10-15-14(12-23-17)9-18(25)16(11-22)19(15)24-7-5-21(3-4-21)6-8-24/h10,12-13,20,26H,3-9H2,1-2H3
InChIKeyGRIBDCQZQMJJJR-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.01
Rot. Bonds3

About 5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropyl)-7-oxo-8H-isoquinoline-6-carbonitrile

5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropyl)-7-oxo-8H-isoquinoline-6-carbonitrile (PubChem CID 157251877) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropyl)-7-oxo-8H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropyl)-7-oxo-8H-isoquinoline-6-carbonitrile
PubChem CID157251877
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropyl)-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESCC(C)C(O)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC2(CC1)CC2
InChIInChI=1S/C21H25N3O2/c1-13(2)20(26)17-10-15-14(12-23-17)9-18(25)16(11-22)19(15)24-7-5-21(3-4-21)6-8-24/h10,12-13,20,26H,3-9H2,1-2H3
InChIKeyGRIBDCQZQMJJJR-UHFFFAOYSA-N
XLogP3.01
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropyl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The IUPAC name of 5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropyl)-7-oxo-8H-isoquinoline-6-carbonitrile (CID 157251877) is 5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropyl)-7-oxo-8H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropyl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The canonical SMILES for 5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropyl)-7-oxo-8H-isoquinoline-6-carbonitrile is CC(C)C(O)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC2(CC1)CC2.
What is the InChIKey of 5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropyl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The InChIKey is GRIBDCQZQMJJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-13(2)20(26)17-10-15-14(12-23-17)9-18(25)16(11-22)19(15)24-7-5-21(3-4-21)6-8-24/h10,12-13,20,26H,3-9H2,1-2H3.
What are the key properties of 5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropyl)-7-oxo-8H-isoquinoline-6-carbonitrile?
5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropyl)-7-oxo-8H-isoquinoline-6-carbonitrile has a molecular weight of 351.45 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropyl)-7-oxo-8H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 157251877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).