3-[(3R,4R)-3-hydroxy-4-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxybenzonitrile

C20H20N4O3 — CID 129285958

IUPAC3-[(3R,4R)-3-hydroxy-4-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxybenzonitrile
SMILESCc1cc2c(nc1[C@]1(Oc3cccc(C#N)c3)CCNC[C@H]1O)CNC2=O
InChIInChI=1S/C20H20N4O3/c1-12-7-15-16(10-23-19(15)26)24-18(12)20(5-6-22-11-17(20)25)27-14-4-2-3-13(8-14)9-21/h2-4,7-8,17,22,25H,5-6,10-11H2,1H3,(H,23,26)/t17-,20+/m1/s1
InChIKeyZHBAXGZHSJDCAR-XLIONFOSSA-N
MW364.41 g/mol
LogP1.13
Rot. Bonds3

About 3-[(3R,4R)-3-hydroxy-4-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxybenzonitrile

3-[(3R,4R)-3-hydroxy-4-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxybenzonitrile (PubChem CID 129285958) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 3-[(3R,4R)-3-hydroxy-4-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-[(3R,4R)-3-hydroxy-4-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxybenzonitrile
PubChem CID129285958
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name3-[(3R,4R)-3-hydroxy-4-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxybenzonitrile
SMILESCc1cc2c(nc1[C@]1(Oc3cccc(C#N)c3)CCNC[C@H]1O)CNC2=O
InChIInChI=1S/C20H20N4O3/c1-12-7-15-16(10-23-19(15)26)24-18(12)20(5-6-22-11-17(20)25)27-14-4-2-3-13(8-14)9-21/h2-4,7-8,17,22,25H,5-6,10-11H2,1H3,(H,23,26)/t17-,20+/m1/s1
InChIKeyZHBAXGZHSJDCAR-XLIONFOSSA-N
XLogP1.13
TPSA107.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3R,4S)-3-fluoro-4-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxybenzonitrile
CID 129285972
3-[(3S,4S)-3-hydroxy-1-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxybenzonitrile
CID 129278033
3-[[(1R,5S)-8-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
CID 129277577
3-(4-hydroxypyrrolidin-3-yl)oxybenzonitrile
CID 63705014
3-piperidin-3-yloxybenzonitrile
CID 22309128
5-[1-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxypyridine-2-carbonitrile
CID 129277731
2-[3-(3-cyanophenoxy)azetidin-3-yl]acetic acid
CID 107140720
3-[(3R,4R)-3-fluoropiperidin-4-yl]oxybenzonitrile
CID 129278036
3-(azetidin-3-yloxy)benzonitrile;2,2,2-trifluoroacetic acid
CID 166747193
3-[6-(2,4-difluoro-5-methylphenyl)-1-oxo-2,3-dihydroisoindol-5-yl]benzonitrile
CID 171098019
3-fluoro-4-(4-hydroxy-4-methylpiperidin-3-yl)oxybenzonitrile
CID 114249895
3-(3-hydroxycyclohexyl)oxybenzonitrile
CID 117052718

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-3-hydroxy-4-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 3-[(3R,4R)-3-hydroxy-4-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxybenzonitrile (CID 129285958) is 3-[(3R,4R)-3-hydroxy-4-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 3-[(3R,4R)-3-hydroxy-4-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 3-[(3R,4R)-3-hydroxy-4-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxybenzonitrile is Cc1cc2c(nc1[C@]1(Oc3cccc(C#N)c3)CCNC[C@H]1O)CNC2=O.
What is the InChIKey of 3-[(3R,4R)-3-hydroxy-4-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxybenzonitrile?
The InChIKey is ZHBAXGZHSJDCAR-XLIONFOSSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-12-7-15-16(10-23-19(15)26)24-18(12)20(5-6-22-11-17(20)25)27-14-4-2-3-13(8-14)9-21/h2-4,7-8,17,22,25H,5-6,10-11H2,1H3,(H,23,26)/t17-,20+/m1/s1.
What are the key properties of 3-[(3R,4R)-3-hydroxy-4-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxybenzonitrile?
3-[(3R,4R)-3-hydroxy-4-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxybenzonitrile has a molecular weight of 364.41 g/mol, XLogP of 1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-3-hydroxy-4-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 129285958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).