3-(2-hydroxypropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile

C20H25N3O3 — CID 157310752

IUPAC3-(2-hydroxypropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESCOC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C(C)(C)O)cc32)CC1
InChIInChI=1S/C20H25N3O3/c1-19(2,25)17-10-14-13(12-22-17)9-16(24)15(11-21)18(14)23-7-5-20(3,26-4)6-8-23/h10,12,25H,5-9H2,1-4H3
InChIKeyBCZYSCATSIKFJR-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.17
Rot. Bonds3

About 3-(2-hydroxypropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile

3-(2-hydroxypropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile (PubChem CID 157310752) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-(2-hydroxypropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name3-(2-hydroxypropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
PubChem CID157310752
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name3-(2-hydroxypropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESCOC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C(C)(C)O)cc32)CC1
InChIInChI=1S/C20H25N3O3/c1-19(2,25)17-10-14-13(12-22-17)9-16(24)15(11-21)18(14)23-7-5-20(3,26-4)6-8-23/h10,12,25H,5-9H2,1-4H3
InChIKeyBCZYSCATSIKFJR-UHFFFAOYSA-N
XLogP2.17
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(2-hydroxypropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile with MolForge

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Related Compounds

2'-[3-cyano-1-methoxy-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]-5'-fluoro[3,3'-bipyridine]-4-carbonitrile (Enantiomer A)
CID 156199998
1-(4-Fluorophenyl)-3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propan-1-one
CID 56752986
3-[5-Fluoro-3-(6-methyl-3-pyridinyl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
CID 160525407
(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
3-(4-Hydroxy-4-pyridin-2-ylpiperidine-1-carbonyl)benzonitrile
CID 46958897
Methyl [4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl](phenyl)acetate
CID 56743096
9-hydroxy-9-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-cyclohepta[b]pyridin-8-one
CID 57135488
4-Hydroxy-4-(5-(2-hydroxypropan-2-yl)pyridin-2-yl)cyclohexanone
CID 59556121
6-(1-Hydroxy-4-oxocyclohexyl)nicotinonitrile
CID 66788003
6-(1-Ethyl-4-hydroxypiperidin-4-yl)pyridine-3-carbaldehyde
CID 89253527
(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

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The IUPAC name of 3-(2-hydroxypropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile (CID 157310752) is 3-(2-hydroxypropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 3-(2-hydroxypropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The canonical SMILES for 3-(2-hydroxypropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile is COC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C(C)(C)O)cc32)CC1.
What is the InChIKey of 3-(2-hydroxypropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The InChIKey is BCZYSCATSIKFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-19(2,25)17-10-14-13(12-22-17)9-16(24)15(11-21)18(14)23-7-5-20(3,26-4)6-8-23/h10,12,25H,5-9H2,1-4H3.
What are the key properties of 3-(2-hydroxypropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
3-(2-hydroxypropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile has a molecular weight of 355.44 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxypropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 157310752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).