1-[(3aS,6aS)-3a-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,4-dimethylpentan-1-one

C21H28N4O2 — CID 128970122

IUPAC1-[(3aS,6aS)-3a-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,4-dimethylpentan-1-one
SMILESCC(C)C(C)CC(=O)N1C[C@H]2CCC[C@@]2(c2nc(-c3cccnc3)no2)C1
InChIInChI=1S/C21H28N4O2/c1-14(2)15(3)10-18(26)25-12-17-7-4-8-21(17,13-25)20-23-19(24-27-20)16-6-5-9-22-11-16/h5-6,9,11,14-15,17H,4,7-8,10,12-13H2,1-3H3/t15?,17-,21-/m1/s1
InChIKeyLNVYWAUIJCURFT-NZAAYYPMSA-N
MW368.48 g/mol
LogP3.69
Rot. Bonds5

About 1-[(3aS,6aS)-3a-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,4-dimethylpentan-1-one

1-[(3aS,6aS)-3a-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,4-dimethylpentan-1-one (PubChem CID 128970122) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[(3aS,6aS)-3a-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,4-dimethylpentan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aS)-3a-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,4-dimethylpentan-1-one
PubChem CID128970122
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name1-[(3aS,6aS)-3a-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,4-dimethylpentan-1-one
SMILESCC(C)C(C)CC(=O)N1C[C@H]2CCC[C@@]2(c2nc(-c3cccnc3)no2)C1
InChIInChI=1S/C21H28N4O2/c1-14(2)15(3)10-18(26)25-12-17-7-4-8-21(17,13-25)20-23-19(24-27-20)16-6-5-9-22-11-16/h5-6,9,11,14-15,17H,4,7-8,10,12-13H2,1-3H3/t15?,17-,21-/m1/s1
InChIKeyLNVYWAUIJCURFT-NZAAYYPMSA-N
XLogP3.69
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3aS,6aS)-3a-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,4-dimethylpentan-1-one with MolForge

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Related Compounds

(2S)-1-[(3aS,6aS)-3a-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methylpentan-1-one
CID 129324788
1-[(3aS,6aS)-3a-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone
CID 128966010
1-[(3aS,6aS)-3a-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-ethylbutan-1-one
CID 128968019
(3aS,6aS)-N-ethyl-N-propan-2-yl-3a-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
CID 128980948
2-[(3aS,6aS)-3a-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-N-(2-methoxyphenyl)acetamide
CID 128967654
4-methyl-1-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]pentan-1-one
CID 86771711
1-[(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(5-methyl-1,2-oxazol-3-yl)ethanone
CID 100745856
3-[2-[(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-oxoethyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 128967050
6-[(3aS,6aS)-3a-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]pyridine-2-carboxylic acid
CID 122057122
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)cyclopropan-1-amine;hydrochloride
CID 119947949
1-[(3aS,6aS)-3a-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2,2-dimethylpropan-1-one
CID 128968177
1-[3a-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(3-methylphenyl)ethanone
CID 171148944

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-3a-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,4-dimethylpentan-1-one?
The IUPAC name of 1-[(3aS,6aS)-3a-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,4-dimethylpentan-1-one (CID 128970122) is 1-[(3aS,6aS)-3a-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,4-dimethylpentan-1-one.
What is the SMILES notation for 1-[(3aS,6aS)-3a-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,4-dimethylpentan-1-one?
The canonical SMILES for 1-[(3aS,6aS)-3a-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,4-dimethylpentan-1-one is CC(C)C(C)CC(=O)N1C[C@H]2CCC[C@@]2(c2nc(-c3cccnc3)no2)C1.
What is the InChIKey of 1-[(3aS,6aS)-3a-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,4-dimethylpentan-1-one?
The InChIKey is LNVYWAUIJCURFT-NZAAYYPMSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-14(2)15(3)10-18(26)25-12-17-7-4-8-21(17,13-25)20-23-19(24-27-20)16-6-5-9-22-11-16/h5-6,9,11,14-15,17H,4,7-8,10,12-13H2,1-3H3/t15?,17-,21-/m1/s1.
What are the key properties of 1-[(3aS,6aS)-3a-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,4-dimethylpentan-1-one?
1-[(3aS,6aS)-3a-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,4-dimethylpentan-1-one has a molecular weight of 368.48 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-3a-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,4-dimethylpentan-1-one is sourced from PubChem (CID 128970122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).