[(3R,4aS,7aS)-1,6-dibenzyl-7-oxo-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridin-3-yl] acetate

C23H26N2O3 — CID 134363611

IUPAC[(3R,4aS,7aS)-1,6-dibenzyl-7-oxo-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridin-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2CN(Cc3ccccc3)C(=O)[C@H]2N(Cc2ccccc2)C1
InChIInChI=1S/C23H26N2O3/c1-17(26)28-21-12-20-15-25(14-19-10-6-3-7-11-19)23(27)22(20)24(16-21)13-18-8-4-2-5-9-18/h2-11,20-22H,12-16H2,1H3/t20-,21+,22-/m0/s1
InChIKeyVNFIOZCEJKYGLU-BDTNDASRSA-N
MW378.47 g/mol
LogP2.85
Rot. Bonds5

About [(3R,4aS,7aS)-1,6-dibenzyl-7-oxo-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridin-3-yl] acetate

[(3R,4aS,7aS)-1,6-dibenzyl-7-oxo-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridin-3-yl] acetate (PubChem CID 134363611) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is [(3R,4aS,7aS)-1,6-dibenzyl-7-oxo-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridin-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4aS,7aS)-1,6-dibenzyl-7-oxo-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridin-3-yl] acetate
PubChem CID134363611
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name[(3R,4aS,7aS)-1,6-dibenzyl-7-oxo-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridin-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2CN(Cc3ccccc3)C(=O)[C@H]2N(Cc2ccccc2)C1
InChIInChI=1S/C23H26N2O3/c1-17(26)28-21-12-20-15-25(14-19-10-6-3-7-11-19)23(27)22(20)24(16-21)13-18-8-4-2-5-9-18/h2-11,20-22H,12-16H2,1H3/t20-,21+,22-/m0/s1
InChIKeyVNFIOZCEJKYGLU-BDTNDASRSA-N
XLogP2.85
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4aS,7aS)-1,6-dibenzyl-7-oxo-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridin-3-yl] acetate?
The IUPAC name of [(3R,4aS,7aS)-1,6-dibenzyl-7-oxo-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridin-3-yl] acetate (CID 134363611) is [(3R,4aS,7aS)-1,6-dibenzyl-7-oxo-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridin-3-yl] acetate.
What is the SMILES notation for [(3R,4aS,7aS)-1,6-dibenzyl-7-oxo-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridin-3-yl] acetate?
The canonical SMILES for [(3R,4aS,7aS)-1,6-dibenzyl-7-oxo-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridin-3-yl] acetate is CC(=O)O[C@@H]1C[C@H]2CN(Cc3ccccc3)C(=O)[C@H]2N(Cc2ccccc2)C1.
What is the InChIKey of [(3R,4aS,7aS)-1,6-dibenzyl-7-oxo-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridin-3-yl] acetate?
The InChIKey is VNFIOZCEJKYGLU-BDTNDASRSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-17(26)28-21-12-20-15-25(14-19-10-6-3-7-11-19)23(27)22(20)24(16-21)13-18-8-4-2-5-9-18/h2-11,20-22H,12-16H2,1H3/t20-,21+,22-/m0/s1.
What are the key properties of [(3R,4aS,7aS)-1,6-dibenzyl-7-oxo-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridin-3-yl] acetate?
[(3R,4aS,7aS)-1,6-dibenzyl-7-oxo-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridin-3-yl] acetate has a molecular weight of 378.47 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aS,7aS)-1,6-dibenzyl-7-oxo-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridin-3-yl] acetate is sourced from PubChem (CID 134363611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).