1,6-dibenzyl-3-hydroxy-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridin-7-one

C21H24N2O2 — CID 134363462

IUPAC1,6-dibenzyl-3-hydroxy-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridin-7-one
SMILESO=C1C2C(CC(O)CN2Cc2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C21H24N2O2/c24-19-11-18-14-23(13-17-9-5-2-6-10-17)21(25)20(18)22(15-19)12-16-7-3-1-4-8-16/h1-10,18-20,24H,11-15H2
InChIKeyRYPJQRYGXBMQRW-UHFFFAOYSA-N
MW336.43 g/mol
LogP2.28
Rot. Bonds4

About 1,6-dibenzyl-3-hydroxy-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridin-7-one

1,6-dibenzyl-3-hydroxy-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridin-7-one (PubChem CID 134363462) has the molecular formula C21H24N2O2 and a molecular weight of 336.43 g/mol. Its IUPAC name is 1,6-dibenzyl-3-hydroxy-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridin-7-one.

Molecular Properties

Compound Name1,6-dibenzyl-3-hydroxy-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridin-7-one
PubChem CID134363462
Molecular FormulaC21H24N2O2
Molecular Weight336.43 g/mol
Exact Mass336.18
IUPAC Name1,6-dibenzyl-3-hydroxy-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridin-7-one
SMILESO=C1C2C(CC(O)CN2Cc2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C21H24N2O2/c24-19-11-18-14-23(13-17-9-5-2-6-10-17)21(25)20(18)22(15-19)12-16-7-3-1-4-8-16/h1-10,18-20,24H,11-15H2
InChIKeyRYPJQRYGXBMQRW-UHFFFAOYSA-N
XLogP2.28
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,6-dibenzyl-3-hydroxy-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridin-7-one?
The IUPAC name of 1,6-dibenzyl-3-hydroxy-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridin-7-one (CID 134363462) is 1,6-dibenzyl-3-hydroxy-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridin-7-one.
What is the SMILES notation for 1,6-dibenzyl-3-hydroxy-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridin-7-one?
The canonical SMILES for 1,6-dibenzyl-3-hydroxy-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridin-7-one is O=C1C2C(CC(O)CN2Cc2ccccc2)CN1Cc1ccccc1.
What is the InChIKey of 1,6-dibenzyl-3-hydroxy-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridin-7-one?
The InChIKey is RYPJQRYGXBMQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c24-19-11-18-14-23(13-17-9-5-2-6-10-17)21(25)20(18)22(15-19)12-16-7-3-1-4-8-16/h1-10,18-20,24H,11-15H2.
What are the key properties of 1,6-dibenzyl-3-hydroxy-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridin-7-one?
1,6-dibenzyl-3-hydroxy-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridin-7-one has a molecular weight of 336.43 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dibenzyl-3-hydroxy-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridin-7-one is sourced from PubChem (CID 134363462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).