[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-(5-ethyl-2,4-dimethylpyrazol-3-yl)methanone

C24H34N4O — CID 92588172

IUPAC[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-(5-ethyl-2,4-dimethylpyrazol-3-yl)methanone
SMILESCCc1nn(C)c(C(=O)N2C[C@@H](c3ccccc3)[C@H]3[C@H]2CCCCCN3C)c1C
InChIInChI=1S/C24H34N4O/c1-5-20-17(2)22(27(4)25-20)24(29)28-16-19(18-12-8-6-9-13-18)23-21(28)14-10-7-11-15-26(23)3/h6,8-9,12-13,19,21,23H,5,7,10-11,14-16H2,1-4H3/t19-,21+,23-/m0/s1
InChIKeyZDGHKGQASDCYNQ-WPYKKVEZSA-N
MW394.56 g/mol
LogP3.77
Rot. Bonds3

About [(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-(5-ethyl-2,4-dimethylpyrazol-3-yl)methanone

[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-(5-ethyl-2,4-dimethylpyrazol-3-yl)methanone (PubChem CID 92588172) has the molecular formula C24H34N4O and a molecular weight of 394.56 g/mol. Its IUPAC name is [(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-(5-ethyl-2,4-dimethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-(5-ethyl-2,4-dimethylpyrazol-3-yl)methanone
PubChem CID92588172
Molecular FormulaC24H34N4O
Molecular Weight394.56 g/mol
Exact Mass394.27
IUPAC Name[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-(5-ethyl-2,4-dimethylpyrazol-3-yl)methanone
SMILESCCc1nn(C)c(C(=O)N2C[C@@H](c3ccccc3)[C@H]3[C@H]2CCCCCN3C)c1C
InChIInChI=1S/C24H34N4O/c1-5-20-17(2)22(27(4)25-20)24(29)28-16-19(18-12-8-6-9-13-18)23-21(28)14-10-7-11-15-26(23)3/h6,8-9,12-13,19,21,23H,5,7,10-11,14-16H2,1-4H3/t19-,21+,23-/m0/s1
InChIKeyZDGHKGQASDCYNQ-WPYKKVEZSA-N
XLogP3.77
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-(5-ethyl-2,4-dimethylpyrazol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-(5-ethyl-2,4-dimethylpyrazol-3-yl)methanone?
The IUPAC name of [(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-(5-ethyl-2,4-dimethylpyrazol-3-yl)methanone (CID 92588172) is [(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-(5-ethyl-2,4-dimethylpyrazol-3-yl)methanone.
What is the SMILES notation for [(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-(5-ethyl-2,4-dimethylpyrazol-3-yl)methanone?
The canonical SMILES for [(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-(5-ethyl-2,4-dimethylpyrazol-3-yl)methanone is CCc1nn(C)c(C(=O)N2C[C@@H](c3ccccc3)[C@H]3[C@H]2CCCCCN3C)c1C.
What is the InChIKey of [(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-(5-ethyl-2,4-dimethylpyrazol-3-yl)methanone?
The InChIKey is ZDGHKGQASDCYNQ-WPYKKVEZSA-N. The full InChI is InChI=1S/C24H34N4O/c1-5-20-17(2)22(27(4)25-20)24(29)28-16-19(18-12-8-6-9-13-18)23-21(28)14-10-7-11-15-26(23)3/h6,8-9,12-13,19,21,23H,5,7,10-11,14-16H2,1-4H3/t19-,21+,23-/m0/s1.
What are the key properties of [(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-(5-ethyl-2,4-dimethylpyrazol-3-yl)methanone?
[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-(5-ethyl-2,4-dimethylpyrazol-3-yl)methanone has a molecular weight of 394.56 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-(5-ethyl-2,4-dimethylpyrazol-3-yl)methanone is sourced from PubChem (CID 92588172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).