(3R,3aS,9aR)-3-phenyl-1-(2-pyridin-2-yloxyacetyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one

C22H25N3O3 — CID 110136041

IUPAC(3R,3aS,9aR)-3-phenyl-1-(2-pyridin-2-yloxyacetyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
SMILESO=C1CCCC[C@@H]2[C@@H](N1)[C@H](c1ccccc1)CN2C(=O)COc1ccccn1
InChIInChI=1S/C22H25N3O3/c26-19-11-5-4-10-18-22(24-19)17(16-8-2-1-3-9-16)14-25(18)21(27)15-28-20-12-6-7-13-23-20/h1-3,6-9,12-13,17-18,22H,4-5,10-11,14-15H2,(H,24,26)/t17-,18+,22-/m0/s1
InChIKeyGQFVIMBEBRZKQJ-SVMVAKDDSA-N
MW379.46 g/mol
LogP2.51
Rot. Bonds4

About (3R,3aS,9aR)-3-phenyl-1-(2-pyridin-2-yloxyacetyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one

(3R,3aS,9aR)-3-phenyl-1-(2-pyridin-2-yloxyacetyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one (PubChem CID 110136041) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (3R,3aS,9aR)-3-phenyl-1-(2-pyridin-2-yloxyacetyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one.

Molecular Properties

Compound Name(3R,3aS,9aR)-3-phenyl-1-(2-pyridin-2-yloxyacetyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
PubChem CID110136041
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(3R,3aS,9aR)-3-phenyl-1-(2-pyridin-2-yloxyacetyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
SMILESO=C1CCCC[C@@H]2[C@@H](N1)[C@H](c1ccccc1)CN2C(=O)COc1ccccn1
InChIInChI=1S/C22H25N3O3/c26-19-11-5-4-10-18-22(24-19)17(16-8-2-1-3-9-16)14-25(18)21(27)15-28-20-12-6-7-13-23-20/h1-3,6-9,12-13,17-18,22H,4-5,10-11,14-15H2,(H,24,26)/t17-,18+,22-/m0/s1
InChIKeyGQFVIMBEBRZKQJ-SVMVAKDDSA-N
XLogP2.51
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,3aS,9aR)-3-phenyl-1-(2-pyridin-2-yloxyacetyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,9aR)-3-phenyl-1-(2-pyridin-2-yloxyacetyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The IUPAC name of (3R,3aS,9aR)-3-phenyl-1-(2-pyridin-2-yloxyacetyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one (CID 110136041) is (3R,3aS,9aR)-3-phenyl-1-(2-pyridin-2-yloxyacetyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one.
What is the SMILES notation for (3R,3aS,9aR)-3-phenyl-1-(2-pyridin-2-yloxyacetyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The canonical SMILES for (3R,3aS,9aR)-3-phenyl-1-(2-pyridin-2-yloxyacetyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one is O=C1CCCC[C@@H]2[C@@H](N1)[C@H](c1ccccc1)CN2C(=O)COc1ccccn1.
What is the InChIKey of (3R,3aS,9aR)-3-phenyl-1-(2-pyridin-2-yloxyacetyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The InChIKey is GQFVIMBEBRZKQJ-SVMVAKDDSA-N. The full InChI is InChI=1S/C22H25N3O3/c26-19-11-5-4-10-18-22(24-19)17(16-8-2-1-3-9-16)14-25(18)21(27)15-28-20-12-6-7-13-23-20/h1-3,6-9,12-13,17-18,22H,4-5,10-11,14-15H2,(H,24,26)/t17-,18+,22-/m0/s1.
What are the key properties of (3R,3aS,9aR)-3-phenyl-1-(2-pyridin-2-yloxyacetyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
(3R,3aS,9aR)-3-phenyl-1-(2-pyridin-2-yloxyacetyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one has a molecular weight of 379.46 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,9aR)-3-phenyl-1-(2-pyridin-2-yloxyacetyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one is sourced from PubChem (CID 110136041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).