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

C20H19N3O2 — CID 157064252

IUPAC5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxyprop-2-ynyl)-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESC#CC(O)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC2(CC1)CC2
InChIInChI=1S/C20H19N3O2/c1-2-17(24)16-10-14-13(12-22-16)9-18(25)15(11-21)19(14)23-7-5-20(3-4-20)6-8-23/h1,10,12,17,24H,3-9H2
InChIKeyABRMOXMEWULCTN-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.98
Rot. Bonds2

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

5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxyprop-2-ynyl)-7-oxo-8H-isoquinoline-6-carbonitrile (PubChem CID 157064252) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxyprop-2-ynyl)-7-oxo-8H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxyprop-2-ynyl)-7-oxo-8H-isoquinoline-6-carbonitrile
PubChem CID157064252
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxyprop-2-ynyl)-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESC#CC(O)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC2(CC1)CC2
InChIInChI=1S/C20H19N3O2/c1-2-17(24)16-10-14-13(12-22-16)9-18(25)15(11-21)19(14)23-7-5-20(3-4-20)6-8-23/h1,10,12,17,24H,3-9H2
InChIKeyABRMOXMEWULCTN-UHFFFAOYSA-N
XLogP1.98
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[6-azaspiro[2.5]octan-6-yl-[5-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]methylidene]-3-oxobutanenitrile
CID 162612042
(2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-(1,2-dihydroxyethyl)-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile
CID 138518509
5-(7-azaspiro[3.5]nonan-7-yl)-3-[cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile
CID 146968530
5-(6-azaspiro[2.5]octan-6-yl)-3-[(R)-cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile
CID 147731051
1-[5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinolin-3-yl]ethyl acetate
CID 148445592
5-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
CID 149294296
(2E)-2-[[2-[(1R)-1-hydroxyethyl]-5-methyl-4-pyridinyl]-(4-methoxy-4-methylpiperidin-1-yl)methylidene]-3-oxobutanenitrile
CID 155019572
(2E)-2-[[2-[(1S)-1-hydroxyethyl]-5-methyl-4-pyridinyl]-(4-methoxy-4-methylpiperidin-1-yl)methylidene]-3-oxobutanenitrile
CID 155019573
(2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-(1-hydroxyethyl)-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile
CID 155032191
(2E)-2-[[2-(1-hydroxyethyl)-5-methyl-4-pyridinyl]-(4-methoxy-4-methylpiperidin-1-yl)methylidene]-3-oxobutanenitrile
CID 155032229
4-[(E)-1-(6-azaspiro[2.5]octan-6-yl)-2-cyano-3-oxobut-1-enyl]-5-methylpyridine-2-carboxylic acid
CID 155032312
(2E)-2-[6-azaspiro[2.5]octan-6-yl-[2-[(R)-cyclopropyl(hydroxy)methyl]-5-methyl-4-pyridinyl]methylidene]-3-oxobutanenitrile
CID 155119073

Frequently Asked Questions

What is the IUPAC name of 5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxyprop-2-ynyl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The IUPAC name of 5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxyprop-2-ynyl)-7-oxo-8H-isoquinoline-6-carbonitrile (CID 157064252) is 5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxyprop-2-ynyl)-7-oxo-8H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxyprop-2-ynyl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The canonical SMILES for 5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxyprop-2-ynyl)-7-oxo-8H-isoquinoline-6-carbonitrile is C#CC(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-hydroxyprop-2-ynyl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The InChIKey is ABRMOXMEWULCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-2-17(24)16-10-14-13(12-22-16)9-18(25)15(11-21)19(14)23-7-5-20(3-4-20)6-8-23/h1,10,12,17,24H,3-9H2.
What are the key properties of 5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxyprop-2-ynyl)-7-oxo-8H-isoquinoline-6-carbonitrile?
5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxyprop-2-ynyl)-7-oxo-8H-isoquinoline-6-carbonitrile has a molecular weight of 333.39 g/mol, XLogP of 1.98, 2 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-hydroxyprop-2-ynyl)-7-oxo-8H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 157064252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).