1-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone

C19H28N2O2 — CID 110137340

IUPAC1-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1[C@H]2CCCCCN[C@@]2(C)C[C@H]1c1ccccc1
InChIInChI=1S/C19H28N2O2/c1-19-13-16(15-9-5-3-6-10-15)21(18(22)14-23-2)17(19)11-7-4-8-12-20-19/h3,5-6,9-10,16-17,20H,4,7-8,11-14H2,1-2H3/t16-,17-,19-/m0/s1
InChIKeyHUSIMLITDLWYOV-LNLFQRSKSA-N
MW316.44 g/mol
LogP2.90
Rot. Bonds3

About 1-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone

1-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone (PubChem CID 110137340) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 1-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone
PubChem CID110137340
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name1-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1[C@H]2CCCCCN[C@@]2(C)C[C@H]1c1ccccc1
InChIInChI=1S/C19H28N2O2/c1-19-13-16(15-9-5-3-6-10-15)21(18(22)14-23-2)17(19)11-7-4-8-12-20-19/h3,5-6,9-10,16-17,20H,4,7-8,11-14H2,1-2H3/t16-,17-,19-/m0/s1
InChIKeyHUSIMLITDLWYOV-LNLFQRSKSA-N
XLogP2.90
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone 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 1-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone (CID 110137340) is 1-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone is COCC(=O)N1[C@H]2CCCCCN[C@@]2(C)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone?
The InChIKey is HUSIMLITDLWYOV-LNLFQRSKSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-19-13-16(15-9-5-3-6-10-15)21(18(22)14-23-2)17(19)11-7-4-8-12-20-19/h3,5-6,9-10,16-17,20H,4,7-8,11-14H2,1-2H3/t16-,17-,19-/m0/s1.
What are the key properties of 1-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone?
1-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone has a molecular weight of 316.44 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 110137340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).