(2R,3aS,9aS)-2-benzyl-3a-methyl-1-(pyrazine-2-carbonyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one

C22H26N4O2 — CID 110137128

IUPAC(2R,3aS,9aS)-2-benzyl-3a-methyl-1-(pyrazine-2-carbonyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
SMILESC[C@]12C[C@@H](Cc3ccccc3)N(C(=O)c3cnccn3)[C@H]1CCCCC(=O)N2
InChIInChI=1S/C22H26N4O2/c1-22-14-17(13-16-7-3-2-4-8-16)26(21(28)18-15-23-11-12-24-18)19(22)9-5-6-10-20(27)25-22/h2-4,7-8,11-12,15,17,19H,5-6,9-10,13-14H2,1H3,(H,25,27)/t17-,19+,22+/m1/s1
InChIKeyKAPZLSPPPXRTGC-LZNRXBQRSA-N
MW378.48 g/mol
LogP2.75
Rot. Bonds3

About (2R,3aS,9aS)-2-benzyl-3a-methyl-1-(pyrazine-2-carbonyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one

(2R,3aS,9aS)-2-benzyl-3a-methyl-1-(pyrazine-2-carbonyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one (PubChem CID 110137128) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is (2R,3aS,9aS)-2-benzyl-3a-methyl-1-(pyrazine-2-carbonyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one.

Molecular Properties

Compound Name(2R,3aS,9aS)-2-benzyl-3a-methyl-1-(pyrazine-2-carbonyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
PubChem CID110137128
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name(2R,3aS,9aS)-2-benzyl-3a-methyl-1-(pyrazine-2-carbonyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
SMILESC[C@]12C[C@@H](Cc3ccccc3)N(C(=O)c3cnccn3)[C@H]1CCCCC(=O)N2
InChIInChI=1S/C22H26N4O2/c1-22-14-17(13-16-7-3-2-4-8-16)26(21(28)18-15-23-11-12-24-18)19(22)9-5-6-10-20(27)25-22/h2-4,7-8,11-12,15,17,19H,5-6,9-10,13-14H2,1H3,(H,25,27)/t17-,19+,22+/m1/s1
InChIKeyKAPZLSPPPXRTGC-LZNRXBQRSA-N
XLogP2.75
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,3aS,9aS)-2-benzyl-3a-methyl-1-(pyrazine-2-carbonyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-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

(2R,3aS,9aS)-2-benzyl-3a-methyl-1-(2-pyridin-3-ylacetyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110138093
(2R,3aS,9aS)-2-benzyl-3a-methyl-1-(2-pyrazol-1-ylacetyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 155984070
(2R,3aS,8aS)-2-benzyl-1-[4-(2-methoxyethoxy)benzoyl]-3a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one
CID 129456307
[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-pyrazin-2-ylmethanone
CID 110140132
(1S,7S)-1-methyl-8-(pyrazine-2-carbonyl)-2,8-diazabicyclo[5.5.0]dodecan-3-one
CID 110126154
7-[2-[(2R,3aS,8aS)-2-benzyl-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 110152892
(2R,3aS,8aS)-2-benzyl-3a-methyl-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one
CID 110076206
(2R,3aS,8aS)-2-benzyl-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one
CID 155984546
(2S,3aS,8aS)-3a-methyl-1-(2-methylpyrazole-3-carbonyl)-2-phenyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one
CID 110136919
2-[(2R,3aS,8aS)-2-benzyl-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 155984545
(2S,3aS,9aS)-3a-methyl-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110145592
2-[(2R,3aS,8aS)-2-benzyl-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 110152345

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,9aS)-2-benzyl-3a-methyl-1-(pyrazine-2-carbonyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
The IUPAC name of (2R,3aS,9aS)-2-benzyl-3a-methyl-1-(pyrazine-2-carbonyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one (CID 110137128) is (2R,3aS,9aS)-2-benzyl-3a-methyl-1-(pyrazine-2-carbonyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one.
What is the SMILES notation for (2R,3aS,9aS)-2-benzyl-3a-methyl-1-(pyrazine-2-carbonyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
The canonical SMILES for (2R,3aS,9aS)-2-benzyl-3a-methyl-1-(pyrazine-2-carbonyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one is C[C@]12C[C@@H](Cc3ccccc3)N(C(=O)c3cnccn3)[C@H]1CCCCC(=O)N2.
What is the InChIKey of (2R,3aS,9aS)-2-benzyl-3a-methyl-1-(pyrazine-2-carbonyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
The InChIKey is KAPZLSPPPXRTGC-LZNRXBQRSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-22-14-17(13-16-7-3-2-4-8-16)26(21(28)18-15-23-11-12-24-18)19(22)9-5-6-10-20(27)25-22/h2-4,7-8,11-12,15,17,19H,5-6,9-10,13-14H2,1H3,(H,25,27)/t17-,19+,22+/m1/s1.
What are the key properties of (2R,3aS,9aS)-2-benzyl-3a-methyl-1-(pyrazine-2-carbonyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
(2R,3aS,9aS)-2-benzyl-3a-methyl-1-(pyrazine-2-carbonyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one has a molecular weight of 378.48 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,9aS)-2-benzyl-3a-methyl-1-(pyrazine-2-carbonyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one is sourced from PubChem (CID 110137128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).