5-[(3aS,6aS)-2-[(1-propan-2-yltetrazol-5-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole

C21H27N7O — CID 128968211

IUPAC5-[(3aS,6aS)-2-[(1-propan-2-yltetrazol-5-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole
SMILESCC(C)n1nnnc1CN1C[C@H]2CCC[C@@]2(c2nc(Cc3ccccc3)no2)C1
InChIInChI=1S/C21H27N7O/c1-15(2)28-19(23-25-26-28)13-27-12-17-9-6-10-21(17,14-27)20-22-18(24-29-20)11-16-7-4-3-5-8-16/h3-5,7-8,15,17H,6,9-14H2,1-2H3/t17-,21-/m1/s1
InChIKeyUYKUNXYXIZIMBN-DYESRHJHSA-N
MW393.50 g/mol
LogP2.78
Rot. Bonds6

About 5-[(3aS,6aS)-2-[(1-propan-2-yltetrazol-5-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole

5-[(3aS,6aS)-2-[(1-propan-2-yltetrazol-5-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole (PubChem CID 128968211) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is 5-[(3aS,6aS)-2-[(1-propan-2-yltetrazol-5-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3aS,6aS)-2-[(1-propan-2-yltetrazol-5-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole
PubChem CID128968211
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC Name5-[(3aS,6aS)-2-[(1-propan-2-yltetrazol-5-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole
SMILESCC(C)n1nnnc1CN1C[C@H]2CCC[C@@]2(c2nc(Cc3ccccc3)no2)C1
InChIInChI=1S/C21H27N7O/c1-15(2)28-19(23-25-26-28)13-27-12-17-9-6-10-21(17,14-27)20-22-18(24-29-20)11-16-7-4-3-5-8-16/h3-5,7-8,15,17H,6,9-14H2,1-2H3/t17-,21-/m1/s1
InChIKeyUYKUNXYXIZIMBN-DYESRHJHSA-N
XLogP2.78
TPSA85.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[(3aS,6aS)-2-[(1-propan-2-yltetrazol-5-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,6aS)-2-[(1-propan-2-yltetrazol-5-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(3aS,6aS)-2-[(1-propan-2-yltetrazol-5-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole (CID 128968211) is 5-[(3aS,6aS)-2-[(1-propan-2-yltetrazol-5-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3aS,6aS)-2-[(1-propan-2-yltetrazol-5-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3aS,6aS)-2-[(1-propan-2-yltetrazol-5-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole is CC(C)n1nnnc1CN1C[C@H]2CCC[C@@]2(c2nc(Cc3ccccc3)no2)C1.
What is the InChIKey of 5-[(3aS,6aS)-2-[(1-propan-2-yltetrazol-5-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole?
The InChIKey is UYKUNXYXIZIMBN-DYESRHJHSA-N. The full InChI is InChI=1S/C21H27N7O/c1-15(2)28-19(23-25-26-28)13-27-12-17-9-6-10-21(17,14-27)20-22-18(24-29-20)11-16-7-4-3-5-8-16/h3-5,7-8,15,17H,6,9-14H2,1-2H3/t17-,21-/m1/s1.
What are the key properties of 5-[(3aS,6aS)-2-[(1-propan-2-yltetrazol-5-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole?
5-[(3aS,6aS)-2-[(1-propan-2-yltetrazol-5-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole has a molecular weight of 393.50 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,6aS)-2-[(1-propan-2-yltetrazol-5-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-benzyl-1,2,4-oxadiazole is sourced from PubChem (CID 128968211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).