[(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone

C21H23N5O3 — CID 146068569

IUPAC[(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone
SMILESCc1nc([C@@]23CN(Cc4ccccc4)C[C@@H]2CCN(C(=O)c2cocn2)C3)no1
InChIInChI=1S/C21H23N5O3/c1-15-23-20(24-29-15)21-12-25(9-16-5-3-2-4-6-16)10-17(21)7-8-26(13-21)19(27)18-11-28-14-22-18/h2-6,11,14,17H,7-10,12-13H2,1H3/t17-,21+/m0/s1
InChIKeyFLRHPLSOPVLIRB-LAUBAEHRSA-N
MW393.45 g/mol
LogP2.28
Rot. Bonds4

About [(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone

[(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone (PubChem CID 146068569) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is [(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone
PubChem CID146068569
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name[(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone
SMILESCc1nc([C@@]23CN(Cc4ccccc4)C[C@@H]2CCN(C(=O)c2cocn2)C3)no1
InChIInChI=1S/C21H23N5O3/c1-15-23-20(24-29-15)21-12-25(9-16-5-3-2-4-6-16)10-17(21)7-8-26(13-21)19(27)18-11-28-14-22-18/h2-6,11,14,17H,7-10,12-13H2,1H3/t17-,21+/m0/s1
InChIKeyFLRHPLSOPVLIRB-LAUBAEHRSA-N
XLogP2.28
TPSA88.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone?
The IUPAC name of [(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone (CID 146068569) is [(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone.
What is the SMILES notation for [(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone?
The canonical SMILES for [(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone is Cc1nc([C@@]23CN(Cc4ccccc4)C[C@@H]2CCN(C(=O)c2cocn2)C3)no1.
What is the InChIKey of [(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone?
The InChIKey is FLRHPLSOPVLIRB-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-15-23-20(24-29-15)21-12-25(9-16-5-3-2-4-6-16)10-17(21)7-8-26(13-21)19(27)18-11-28-14-22-18/h2-6,11,14,17H,7-10,12-13H2,1H3/t17-,21+/m0/s1.
What are the key properties of [(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone?
[(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone has a molecular weight of 393.45 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone is sourced from PubChem (CID 146068569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).