3-[(3S,4S)-3-hydroxy-1-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxybenzonitrile

C20H20N4O3 — CID 129278033

About 3-[(3S,4S)-3-hydroxy-1-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxybenzonitrile

3-[(3S,4S)-3-hydroxy-1-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxybenzonitrile (PubChem CID 129278033) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 3-[(3S,4S)-3-hydroxy-1-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 3-[(3S,4S)-3-hydroxy-1-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxybenzonitrile
• PubChem CID: 129278033
• Molecular Formula: C20H20N4O3
• Molecular Weight: 364.41 g/mol
• Exact Mass: 364.15
• IUPAC Name: 3-[(3S,4S)-3-hydroxy-1-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxybenzonitrile
• SMILES: Cc1cc2c(nc1N1CC[C@H](Oc3cccc(C#N)c3)[C@@H](O)C1)CNC2=O
• InChI: InChI=1S/C20H20N4O3/c1-12-7-15-16(10-22-20(15)26)23-19(12)24-6-5-18(17(25)11-24)27-14-4-2-3-13(8-14)9-21/h2-4,7-8,17-18,25H,5-6,10-11H2,1H3,(H,22,26)/t17-,18-/m0/s1
• InChIKey: ZQWZNSFBUOPXLY-ROUUACIJSA-N
• XLogP: 1.52
• TPSA: 98.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.41
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4S)-3-hydroxy-1-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxybenzonitrile?

The IUPAC name of 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) is 3-[(3S,4S)-3-hydroxy-1-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxybenzonitrile.

What is the SMILES notation for 3-[(3S,4S)-3-hydroxy-1-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxybenzonitrile?

The canonical SMILES for 3-[(3S,4S)-3-hydroxy-1-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxybenzonitrile is Cc1cc2c(nc1N1CC[C@H](Oc3cccc(C#N)c3)[C@@H](O)C1)CNC2=O.

What is the InChIKey of 3-[(3S,4S)-3-hydroxy-1-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxybenzonitrile?

The InChIKey is ZQWZNSFBUOPXLY-ROUUACIJSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-12-7-15-16(10-22-20(15)26)23-19(12)24-6-5-18(17(25)11-24)27-14-4-2-3-13(8-14)9-21/h2-4,7-8,17-18,25H,5-6,10-11H2,1H3,(H,22,26)/t17-,18-/m0/s1.

What are the key properties of 3-[(3S,4S)-3-hydroxy-1-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxybenzonitrile?

3-[(3S,4S)-3-hydroxy-1-(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 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,4S)-3-hydroxy-1-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 129278033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).