3-[[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-5-(methoxymethyl)-1,2,4-oxadiazole

C14H21N3O2 — CID 133131575

IUPAC3-[[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-5-(methoxymethyl)-1,2,4-oxadiazole
SMILESCOCc1nc(CN2C[C@H]3CC(C)=CC[C@H]3C2)no1
InChIInChI=1S/C14H21N3O2/c1-10-3-4-11-6-17(7-12(11)5-10)8-13-15-14(9-18-2)19-16-13/h3,11-12H,4-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyPTJXJCPLBACORA-NWDGAFQWSA-N
MW263.34 g/mol
LogP2.00
Rot. Bonds4

About 3-[[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-5-(methoxymethyl)-1,2,4-oxadiazole

3-[[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-5-(methoxymethyl)-1,2,4-oxadiazole (PubChem CID 133131575) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-5-(methoxymethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-5-(methoxymethyl)-1,2,4-oxadiazole
PubChem CID133131575
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name3-[[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-5-(methoxymethyl)-1,2,4-oxadiazole
SMILESCOCc1nc(CN2C[C@H]3CC(C)=CC[C@H]3C2)no1
InChIInChI=1S/C14H21N3O2/c1-10-3-4-11-6-17(7-12(11)5-10)8-13-15-14(9-18-2)19-16-13/h3,11-12H,4-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyPTJXJCPLBACORA-NWDGAFQWSA-N
XLogP2.00
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-4-ethyl-1-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-3,4-diol
CID 70715898
4-benzyl-1-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-2-one
CID 72858582
1-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)piperidin-4-ol
CID 110019482
4-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-2-(6-methoxynaphthalen-2-yl)morpholine
CID 56877898
5-(methoxymethyl)-3-[[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 135106283
2-[5-[1-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]piperidin-4-yl]pyrazol-1-yl]ethanol
CID 110019383
[(3S)-3-ethyl-1-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]piperidin-3-yl]methanol
CID 97141044
(4S)-3-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 72898950
3-[6-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methylamino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol
CID 91775167
1'-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one
CID 70774467
2-[(2S)-4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]morpholin-2-yl]ethanamine
CID 125436186
3-(2-methoxyethyl)-5-[(3-pyridin-4-ylazetidin-1-yl)methyl]-1,2,4-oxadiazole
CID 56880364

Frequently Asked Questions

What is the IUPAC name of 3-[[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-5-(methoxymethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-5-(methoxymethyl)-1,2,4-oxadiazole (CID 133131575) is 3-[[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-5-(methoxymethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-5-(methoxymethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-5-(methoxymethyl)-1,2,4-oxadiazole is COCc1nc(CN2C[C@H]3CC(C)=CC[C@H]3C2)no1.
What is the InChIKey of 3-[[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-5-(methoxymethyl)-1,2,4-oxadiazole?
The InChIKey is PTJXJCPLBACORA-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-10-3-4-11-6-17(7-12(11)5-10)8-13-15-14(9-18-2)19-16-13/h3,11-12H,4-9H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of 3-[[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-5-(methoxymethyl)-1,2,4-oxadiazole?
3-[[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-5-(methoxymethyl)-1,2,4-oxadiazole has a molecular weight of 263.34 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-5-(methoxymethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 133131575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).