(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

C22H28N4O2 — CID 155984070

IUPAC(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
SMILESC[C@]12C[C@@H](Cc3ccccc3)N(C(=O)Cn3cccn3)[C@H]1CCCCC(=O)N2
InChIInChI=1S/C22H28N4O2/c1-22-15-18(14-17-8-3-2-4-9-17)26(21(28)16-25-13-7-12-23-25)19(22)10-5-6-11-20(27)24-22/h2-4,7-9,12-13,18-19H,5-6,10-11,14-16H2,1H3,(H,24,27)/t18-,19+,22+/m1/s1
InChIKeyNXWOWGXEEFSOMY-DXIQSLLYSA-N
MW380.49 g/mol
LogP2.54
Rot. Bonds4

About (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

(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 (PubChem CID 155984070) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155984070
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name(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
SMILESC[C@]12C[C@@H](Cc3ccccc3)N(C(=O)Cn3cccn3)[C@H]1CCCCC(=O)N2
InChIInChI=1S/C22H28N4O2/c1-22-15-18(14-17-8-3-2-4-9-17)26(21(28)16-25-13-7-12-23-25)19(22)10-5-6-11-20(27)24-22/h2-4,7-9,12-13,18-19H,5-6,10-11,14-16H2,1H3,(H,24,27)/t18-,19+,22+/m1/s1
InChIKeyNXWOWGXEEFSOMY-DXIQSLLYSA-N
XLogP2.54
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 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-(pyrazine-2-carbonyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110137128
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
1-[(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-pyrazol-1-ylethanone
CID 110141424
(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
(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
(3S)-3-benzyl-2-methyl-8-(2-pyrazol-1-ylacetyl)-2,8-diazaspiro[4.5]decan-1-one
CID 124955540
1-[2-[(1S,2R,4R,8S,9R)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]pyrimidin-2-one
CID 110141195
(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
1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 110141397

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12C[C@@H](Cc3ccccc3)N(C(=O)Cn3cccn3)[C@H]1CCCCC(=O)N2.
What is the InChIKey of (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?
The InChIKey is NXWOWGXEEFSOMY-DXIQSLLYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-22-15-18(14-17-8-3-2-4-9-17)26(21(28)16-25-13-7-12-23-25)19(22)10-5-6-11-20(27)24-22/h2-4,7-9,12-13,18-19H,5-6,10-11,14-16H2,1H3,(H,24,27)/t18-,19+,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 380.49 g/mol, XLogP of 2.54, 4 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-(2-pyrazol-1-ylacetyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one is sourced from PubChem (CID 155984070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).