(3aS,4R,7aR)-2-benzyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine

C19H26N4O — CID 129446459

IUPAC(3aS,4R,7aR)-2-benzyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
SMILESCc1noc(CN[C@@H]2CCC[C@H]3CN(Cc4ccccc4)C[C@H]32)n1
InChIInChI=1S/C19H26N4O/c1-14-21-19(24-22-14)10-20-18-9-5-8-16-12-23(13-17(16)18)11-15-6-3-2-4-7-15/h2-4,6-7,16-18,20H,5,8-13H2,1H3/t16-,17+,18+/m0/s1
InChIKeyWYZVLHWUROFKSS-RCCFBDPRSA-N
MW326.44 g/mol
LogP2.77
Rot. Bonds5

About (3aS,4R,7aR)-2-benzyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine

(3aS,4R,7aR)-2-benzyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine (PubChem CID 129446459) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-benzyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine.

Molecular Properties

Compound Name(3aS,4R,7aR)-2-benzyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
PubChem CID129446459
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name(3aS,4R,7aR)-2-benzyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
SMILESCc1noc(CN[C@@H]2CCC[C@H]3CN(Cc4ccccc4)C[C@H]32)n1
InChIInChI=1S/C19H26N4O/c1-14-21-19(24-22-14)10-20-18-9-5-8-16-12-23(13-17(16)18)11-15-6-3-2-4-7-15/h2-4,6-7,16-18,20H,5,8-13H2,1H3/t16-,17+,18+/m0/s1
InChIKeyWYZVLHWUROFKSS-RCCFBDPRSA-N
XLogP2.77
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,4R,7aR)-2-benzyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine with MolForge

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Related Compounds

(3aS,4S,7aR)-2-benzyl-N-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 129374163
2-[4-[[(2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)amino]methyl]pyrazol-1-yl]ethanol
CID 166298244
2-cyclohexyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]cyclohexan-1-amine
CID 61015493
3-[[(3aS,4R,7aR)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]amino]propan-1-ol
CID 100903162
(3aR,4R,6aR)-2-benzyl-N-(1,3-thiazol-5-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 99854119
(3aR,4S,6aR)-2-benzyl-N-[(2-ethylpyrazol-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 99854124
1-[[2-[[[(3aR,4R,8aR)-2-benzyl-3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]pyrrol-4-yl]amino]methyl]phenyl]methyl]piperidin-4-ol
CID 100705836
2-benzyl-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;dihydrochloride
CID 126845066
2-fluoro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]cyclopentan-1-amine
CID 126857808
3-[(2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)amino]-N-methyl-N-phenylpropanamide
CID 75452590
(3aS,4R,6aS)-2-benzyl-N-(2-morpholin-4-ylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 99858578
(3aR,4S,7aR)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 98166877

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-2-benzyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The IUPAC name of (3aS,4R,7aR)-2-benzyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine (CID 129446459) is (3aS,4R,7aR)-2-benzyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine.
What is the SMILES notation for (3aS,4R,7aR)-2-benzyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The canonical SMILES for (3aS,4R,7aR)-2-benzyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine is Cc1noc(CN[C@@H]2CCC[C@H]3CN(Cc4ccccc4)C[C@H]32)n1.
What is the InChIKey of (3aS,4R,7aR)-2-benzyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The InChIKey is WYZVLHWUROFKSS-RCCFBDPRSA-N. The full InChI is InChI=1S/C19H26N4O/c1-14-21-19(24-22-14)10-20-18-9-5-8-16-12-23(13-17(16)18)11-15-6-3-2-4-7-15/h2-4,6-7,16-18,20H,5,8-13H2,1H3/t16-,17+,18+/m0/s1.
What are the key properties of (3aS,4R,7aR)-2-benzyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
(3aS,4R,7aR)-2-benzyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine has a molecular weight of 326.44 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-2-benzyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine is sourced from PubChem (CID 129446459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).