1-[(2S,3aS,9aS)-4-acetyl-3a-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone

C25H33N3O3 — CID 110137373

IUPAC1-[(2S,3aS,9aS)-4-acetyl-3a-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
SMILESCC(=O)N1CCCCC[C@@H]2N(C(=O)Cc3c(C)noc3C)[C@H](c3ccccc3)C[C@@]21C
InChIInChI=1S/C25H33N3O3/c1-17-21(18(2)31-26-17)15-24(30)28-22(20-11-7-5-8-12-20)16-25(4)23(28)13-9-6-10-14-27(25)19(3)29/h5,7-8,11-12,22-23H,6,9-10,13-16H2,1-4H3/t22-,23-,25-/m0/s1
InChIKeyAFDKLUNSSNJWAO-LSQMVHIFSA-N
MW423.56 g/mol
LogP4.36
Rot. Bonds3

About 1-[(2S,3aS,9aS)-4-acetyl-3a-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone

1-[(2S,3aS,9aS)-4-acetyl-3a-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone (PubChem CID 110137373) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-[(2S,3aS,9aS)-4-acetyl-3a-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[(2S,3aS,9aS)-4-acetyl-3a-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
PubChem CID110137373
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name1-[(2S,3aS,9aS)-4-acetyl-3a-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
SMILESCC(=O)N1CCCCC[C@@H]2N(C(=O)Cc3c(C)noc3C)[C@H](c3ccccc3)C[C@@]21C
InChIInChI=1S/C25H33N3O3/c1-17-21(18(2)31-26-17)15-24(30)28-22(20-11-7-5-8-12-20)16-25(4)23(28)13-9-6-10-14-27(25)19(3)29/h5,7-8,11-12,22-23H,6,9-10,13-16H2,1-4H3/t22-,23-,25-/m0/s1
InChIKeyAFDKLUNSSNJWAO-LSQMVHIFSA-N
XLogP4.36
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2S,3aS,9aS)-4-acetyl-3a-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone with MolForge

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Related Compounds

2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-phenylazepan-1-yl]ethanone
CID 97313180
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-phenylazepan-1-yl]propan-1-one
CID 97313178
1-[(3S)-4-acetyl-3-phenylpiperazin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 125004464
1-[(2S,3aS,9aS)-4-(2-hydroxyethyl)-3a-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]ethanone
CID 110137313
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone
CID 95126946
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-phenylpyrrolidin-1-yl]propan-1-one
CID 94578579
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R,3R,5R)-3,5-dimethyl-2-phenylmorpholin-4-yl]ethanone
CID 100891584
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-phenylpyrrolidin-1-yl)propan-1-one
CID 75459962
1-(4-benzoylpiperidin-1-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 18133741
(2S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidine-2-carboxylic acid
CID 66264676
(3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 78996821
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-9-(2-phenylethyl)-1,9-diazaspiro[4.5]decan-10-one
CID 162629688

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aS,9aS)-4-acetyl-3a-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone?
The IUPAC name of 1-[(2S,3aS,9aS)-4-acetyl-3a-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone (CID 110137373) is 1-[(2S,3aS,9aS)-4-acetyl-3a-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone.
What is the SMILES notation for 1-[(2S,3aS,9aS)-4-acetyl-3a-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone?
The canonical SMILES for 1-[(2S,3aS,9aS)-4-acetyl-3a-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone is CC(=O)N1CCCCC[C@@H]2N(C(=O)Cc3c(C)noc3C)[C@H](c3ccccc3)C[C@@]21C.
What is the InChIKey of 1-[(2S,3aS,9aS)-4-acetyl-3a-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone?
The InChIKey is AFDKLUNSSNJWAO-LSQMVHIFSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-17-21(18(2)31-26-17)15-24(30)28-22(20-11-7-5-8-12-20)16-25(4)23(28)13-9-6-10-14-27(25)19(3)29/h5,7-8,11-12,22-23H,6,9-10,13-16H2,1-4H3/t22-,23-,25-/m0/s1.
What are the key properties of 1-[(2S,3aS,9aS)-4-acetyl-3a-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone?
1-[(2S,3aS,9aS)-4-acetyl-3a-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone has a molecular weight of 423.56 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aS,9aS)-4-acetyl-3a-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone is sourced from PubChem (CID 110137373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).