[(2R,3aS,9aR)-2-benzyl-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-(4-amino-1,2,5-oxadiazol-3-yl)methanone

C20H27N5O2 — CID 110136830

IUPAC[(2R,3aS,9aR)-2-benzyl-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-(4-amino-1,2,5-oxadiazol-3-yl)methanone
SMILESCN1[C@H](Cc2ccccc2)C[C@H]2[C@H]1CCCCCN2C(=O)c1nonc1N
InChIInChI=1S/C20H27N5O2/c1-24-15(12-14-8-4-2-5-9-14)13-17-16(24)10-6-3-7-11-25(17)20(26)18-19(21)23-27-22-18/h2,4-5,8-9,15-17H,3,6-7,10-13H2,1H3,(H2,21,23)/t15-,16-,17+/m1/s1
InChIKeyQBHIJSVSSTUPOW-ZACQAIPSSA-N
MW369.47 g/mol
LogP2.35
Rot. Bonds3

About [(2R,3aS,9aR)-2-benzyl-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-(4-amino-1,2,5-oxadiazol-3-yl)methanone

[(2R,3aS,9aR)-2-benzyl-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-(4-amino-1,2,5-oxadiazol-3-yl)methanone (PubChem CID 110136830) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is [(2R,3aS,9aR)-2-benzyl-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-(4-amino-1,2,5-oxadiazol-3-yl)methanone.

Molecular Properties

Compound Name[(2R,3aS,9aR)-2-benzyl-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-(4-amino-1,2,5-oxadiazol-3-yl)methanone
PubChem CID110136830
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name[(2R,3aS,9aR)-2-benzyl-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-(4-amino-1,2,5-oxadiazol-3-yl)methanone
SMILESCN1[C@H](Cc2ccccc2)C[C@H]2[C@H]1CCCCCN2C(=O)c1nonc1N
InChIInChI=1S/C20H27N5O2/c1-24-15(12-14-8-4-2-5-9-14)13-17-16(24)10-6-3-7-11-25(17)20(26)18-19(21)23-27-22-18/h2,4-5,8-9,15-17H,3,6-7,10-13H2,1H3,(H2,21,23)/t15-,16-,17+/m1/s1
InChIKeyQBHIJSVSSTUPOW-ZACQAIPSSA-N
XLogP2.35
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R,3aS,9aR)-2-benzyl-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-(4-amino-1,2,5-oxadiazol-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3aS,9aR)-2-benzyl-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-(4-amino-1,2,5-oxadiazol-3-yl)methanone?
The IUPAC name of [(2R,3aS,9aR)-2-benzyl-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-(4-amino-1,2,5-oxadiazol-3-yl)methanone (CID 110136830) is [(2R,3aS,9aR)-2-benzyl-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-(4-amino-1,2,5-oxadiazol-3-yl)methanone.
What is the SMILES notation for [(2R,3aS,9aR)-2-benzyl-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-(4-amino-1,2,5-oxadiazol-3-yl)methanone?
The canonical SMILES for [(2R,3aS,9aR)-2-benzyl-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-(4-amino-1,2,5-oxadiazol-3-yl)methanone is CN1[C@H](Cc2ccccc2)C[C@H]2[C@H]1CCCCCN2C(=O)c1nonc1N.
What is the InChIKey of [(2R,3aS,9aR)-2-benzyl-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-(4-amino-1,2,5-oxadiazol-3-yl)methanone?
The InChIKey is QBHIJSVSSTUPOW-ZACQAIPSSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-24-15(12-14-8-4-2-5-9-14)13-17-16(24)10-6-3-7-11-25(17)20(26)18-19(21)23-27-22-18/h2,4-5,8-9,15-17H,3,6-7,10-13H2,1H3,(H2,21,23)/t15-,16-,17+/m1/s1.
What are the key properties of [(2R,3aS,9aR)-2-benzyl-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-(4-amino-1,2,5-oxadiazol-3-yl)methanone?
[(2R,3aS,9aR)-2-benzyl-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-(4-amino-1,2,5-oxadiazol-3-yl)methanone has a molecular weight of 369.47 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aS,9aR)-2-benzyl-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-(4-amino-1,2,5-oxadiazol-3-yl)methanone is sourced from PubChem (CID 110136830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).