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

C26H32N4O2 — CID 110148583

IUPAC4-[2-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESC[C@]12C[C@@H](c3ccccc3)N(CC(=O)N3CC(=O)Nc4ccccc43)[C@H]1CCCCCN2
InChIInChI=1S/C26H32N4O2/c1-26-16-22(19-10-4-2-5-11-19)29(23(26)14-6-3-9-15-27-26)18-25(32)30-17-24(31)28-20-12-7-8-13-21(20)30/h2,4-5,7-8,10-13,22-23,27H,3,6,9,14-18H2,1H3,(H,28,31)/t22-,23-,26-/m0/s1
InChIKeyZTYQKWOQEKIKAU-FXSPECFOSA-N
MW432.57 g/mol
LogP3.71
Rot. Bonds3

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

4-[2-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 110148583) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 4-[2-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
PubChem CID110148583
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name4-[2-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESC[C@]12C[C@@H](c3ccccc3)N(CC(=O)N3CC(=O)Nc4ccccc43)[C@H]1CCCCCN2
InChIInChI=1S/C26H32N4O2/c1-26-16-22(19-10-4-2-5-11-19)29(23(26)14-6-3-9-15-27-26)18-25(32)30-17-24(31)28-20-12-7-8-13-21(20)30/h2,4-5,7-8,10-13,22-23,27H,3,6,9,14-18H2,1H3,(H,28,31)/t22-,23-,26-/m0/s1
InChIKeyZTYQKWOQEKIKAU-FXSPECFOSA-N
XLogP3.71
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one with MolForge

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

Launch Full Analysis

Related Compounds

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
4-(3-cyclohexylpropanoyl)-1,3-dihydroquinoxalin-2-one
CID 26860756
cyclooctyl-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]azanium
CID 9265031
[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-pyridin-4-ylmethanone
CID 110137331
N-cycloheptyl-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide
CID 35806320
4-[2-[(2R)-2-benzylpyrrolidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 32745687
4-[2-[(2-methoxyphenyl)methylamino]acetyl]-1,3-dihydroquinoxalin-2-one
CID 2403769
4-[2-(2-benzylpyrrolidin-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 126783225
(3aR,7aS)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7952020
N,N-dimethyl-1-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]pyrrolidine-2-carboxamide
CID 47015502
4-[2-(3-hydroxypyrrolidin-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 126783324
4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 8898891

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one (CID 110148583) is 4-[2-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one is C[C@]12C[C@@H](c3ccccc3)N(CC(=O)N3CC(=O)Nc4ccccc43)[C@H]1CCCCCN2.
What is the InChIKey of 4-[2-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is ZTYQKWOQEKIKAU-FXSPECFOSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-26-16-22(19-10-4-2-5-11-19)29(23(26)14-6-3-9-15-27-26)18-25(32)30-17-24(31)28-20-12-7-8-13-21(20)30/h2,4-5,7-8,10-13,22-23,27H,3,6,9,14-18H2,1H3,(H,28,31)/t22-,23-,26-/m0/s1.
What are the key properties of 4-[2-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one?
4-[2-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 432.57 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 110148583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).