[(3aS,6aS)-3a-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone

C24H29N5O2 — CID 100620327

IUPAC[(3aS,6aS)-3a-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone
SMILESCC(C)(C)c1cc(C(=O)N2C[C@H]3CCC[C@@]3(c3nc(Cc4ccccc4)no3)C2)n[nH]1
InChIInChI=1S/C24H29N5O2/c1-23(2,3)19-13-18(26-27-19)21(30)29-14-17-10-7-11-24(17,15-29)22-25-20(28-31-22)12-16-8-5-4-6-9-16/h4-6,8-9,13,17H,7,10-12,14-15H2,1-3H3,(H,26,27)/t17-,24-/m1/s1
InChIKeyZSWWTICMWSAKCU-MZNJEOGPSA-N
MW419.53 g/mol
LogP3.87
Rot. Bonds4

About [(3aS,6aS)-3a-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone

[(3aS,6aS)-3a-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone (PubChem CID 100620327) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is [(3aS,6aS)-3a-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-3a-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone
PubChem CID100620327
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name[(3aS,6aS)-3a-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone
SMILESCC(C)(C)c1cc(C(=O)N2C[C@H]3CCC[C@@]3(c3nc(Cc4ccccc4)no3)C2)n[nH]1
InChIInChI=1S/C24H29N5O2/c1-23(2,3)19-13-18(26-27-19)21(30)29-14-17-10-7-11-24(17,15-29)22-25-20(28-31-22)12-16-8-5-4-6-9-16/h4-6,8-9,13,17H,7,10-12,14-15H2,1-3H3,(H,26,27)/t17-,24-/m1/s1
InChIKeyZSWWTICMWSAKCU-MZNJEOGPSA-N
XLogP3.87
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aS,6aS)-3a-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3a-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [(3aS,6aS)-3a-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone (CID 100620327) is [(3aS,6aS)-3a-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [(3aS,6aS)-3a-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [(3aS,6aS)-3a-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone is CC(C)(C)c1cc(C(=O)N2C[C@H]3CCC[C@@]3(c3nc(Cc4ccccc4)no3)C2)n[nH]1.
What is the InChIKey of [(3aS,6aS)-3a-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone?
The InChIKey is ZSWWTICMWSAKCU-MZNJEOGPSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-23(2,3)19-13-18(26-27-19)21(30)29-14-17-10-7-11-24(17,15-29)22-25-20(28-31-22)12-16-8-5-4-6-9-16/h4-6,8-9,13,17H,7,10-12,14-15H2,1-3H3,(H,26,27)/t17-,24-/m1/s1.
What are the key properties of [(3aS,6aS)-3a-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone?
[(3aS,6aS)-3a-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone has a molecular weight of 419.53 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3a-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 100620327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).