[(2S,3aS,9aS)-3a,4-dimethyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-(4-amino-1,2,5-oxadiazol-3-yl)methanone

C20H27N5O2 — CID 110138068

IUPAC[(2S,3aS,9aS)-3a,4-dimethyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-(4-amino-1,2,5-oxadiazol-3-yl)methanone
SMILESCN1CCCCC[C@@H]2N(C(=O)c3nonc3N)[C@H](c3ccccc3)C[C@@]21C
InChIInChI=1S/C20H27N5O2/c1-20-13-15(14-9-5-3-6-10-14)25(19(26)17-18(21)23-27-22-17)16(20)11-7-4-8-12-24(20)2/h3,5-6,9-10,15-16H,4,7-8,11-13H2,1-2H3,(H2,21,23)/t15-,16-,20-/m0/s1
InChIKeyLYDVZLXCYNUDFU-FTRWYGJKSA-N
MW369.47 g/mol
LogP2.87
Rot. Bonds2

About [(2S,3aS,9aS)-3a,4-dimethyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-(4-amino-1,2,5-oxadiazol-3-yl)methanone

[(2S,3aS,9aS)-3a,4-dimethyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-(4-amino-1,2,5-oxadiazol-3-yl)methanone (PubChem CID 110138068) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is [(2S,3aS,9aS)-3a,4-dimethyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-(4-amino-1,2,5-oxadiazol-3-yl)methanone.

Molecular Properties

Compound Name[(2S,3aS,9aS)-3a,4-dimethyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-(4-amino-1,2,5-oxadiazol-3-yl)methanone
PubChem CID110138068
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name[(2S,3aS,9aS)-3a,4-dimethyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-(4-amino-1,2,5-oxadiazol-3-yl)methanone
SMILESCN1CCCCC[C@@H]2N(C(=O)c3nonc3N)[C@H](c3ccccc3)C[C@@]21C
InChIInChI=1S/C20H27N5O2/c1-20-13-15(14-9-5-3-6-10-14)25(19(26)17-18(21)23-27-22-17)16(20)11-7-4-8-12-24(20)2/h3,5-6,9-10,15-16H,4,7-8,11-13H2,1-2H3,(H2,21,23)/t15-,16-,20-/m0/s1
InChIKeyLYDVZLXCYNUDFU-FTRWYGJKSA-N
XLogP2.87
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S,3aS,9aS)-3a,4-dimethyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-(4-amino-1,2,5-oxadiazol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,9aS)-3a,4-dimethyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-(4-amino-1,2,5-oxadiazol-3-yl)methanone?
The IUPAC name of [(2S,3aS,9aS)-3a,4-dimethyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-(4-amino-1,2,5-oxadiazol-3-yl)methanone (CID 110138068) is [(2S,3aS,9aS)-3a,4-dimethyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-(4-amino-1,2,5-oxadiazol-3-yl)methanone.
What is the SMILES notation for [(2S,3aS,9aS)-3a,4-dimethyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-(4-amino-1,2,5-oxadiazol-3-yl)methanone?
The canonical SMILES for [(2S,3aS,9aS)-3a,4-dimethyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-(4-amino-1,2,5-oxadiazol-3-yl)methanone is CN1CCCCC[C@@H]2N(C(=O)c3nonc3N)[C@H](c3ccccc3)C[C@@]21C.
What is the InChIKey of [(2S,3aS,9aS)-3a,4-dimethyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-(4-amino-1,2,5-oxadiazol-3-yl)methanone?
The InChIKey is LYDVZLXCYNUDFU-FTRWYGJKSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-20-13-15(14-9-5-3-6-10-14)25(19(26)17-18(21)23-27-22-17)16(20)11-7-4-8-12-24(20)2/h3,5-6,9-10,15-16H,4,7-8,11-13H2,1-2H3,(H2,21,23)/t15-,16-,20-/m0/s1.
What are the key properties of [(2S,3aS,9aS)-3a,4-dimethyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-(4-amino-1,2,5-oxadiazol-3-yl)methanone?
[(2S,3aS,9aS)-3a,4-dimethyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-(4-amino-1,2,5-oxadiazol-3-yl)methanone has a molecular weight of 369.47 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,9aS)-3a,4-dimethyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-(4-amino-1,2,5-oxadiazol-3-yl)methanone is sourced from PubChem (CID 110138068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).