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

C24H34N4O — CID 110136828

IUPAC1-[(2R,3aS,9aR)-2-benzyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone
SMILESCC(=O)N1[C@H](Cc2ccccc2)C[C@H]2[C@H]1CCCCCN2Cc1cn(C)nc1C
InChIInChI=1S/C24H34N4O/c1-18-21(16-26(3)25-18)17-27-13-9-5-8-12-23-24(27)15-22(28(23)19(2)29)14-20-10-6-4-7-11-20/h4,6-7,10-11,16,22-24H,5,8-9,12-15,17H2,1-3H3/t22-,23-,24+/m1/s1
InChIKeyLEUTVWVZFPHYHX-SMIHKQSGSA-N
MW394.56 g/mol
LogP3.71
Rot. Bonds4

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

1-[(2R,3aS,9aR)-2-benzyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone (PubChem CID 110136828) has the molecular formula C24H34N4O and a molecular weight of 394.56 g/mol. Its IUPAC name is 1-[(2R,3aS,9aR)-2-benzyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3aS,9aR)-2-benzyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone
PubChem CID110136828
Molecular FormulaC24H34N4O
Molecular Weight394.56 g/mol
Exact Mass394.27
IUPAC Name1-[(2R,3aS,9aR)-2-benzyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone
SMILESCC(=O)N1[C@H](Cc2ccccc2)C[C@H]2[C@H]1CCCCCN2Cc1cn(C)nc1C
InChIInChI=1S/C24H34N4O/c1-18-21(16-26(3)25-18)17-27-13-9-5-8-12-23-24(27)15-22(28(23)19(2)29)14-20-10-6-4-7-11-20/h4,6-7,10-11,16,22-24H,5,8-9,12-15,17H2,1-3H3/t22-,23-,24+/m1/s1
InChIKeyLEUTVWVZFPHYHX-SMIHKQSGSA-N
XLogP3.71
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aS,9aR)-2-benzyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone?
The IUPAC name of 1-[(2R,3aS,9aR)-2-benzyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone (CID 110136828) is 1-[(2R,3aS,9aR)-2-benzyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,3aS,9aR)-2-benzyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,3aS,9aR)-2-benzyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone is CC(=O)N1[C@H](Cc2ccccc2)C[C@H]2[C@H]1CCCCCN2Cc1cn(C)nc1C.
What is the InChIKey of 1-[(2R,3aS,9aR)-2-benzyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone?
The InChIKey is LEUTVWVZFPHYHX-SMIHKQSGSA-N. The full InChI is InChI=1S/C24H34N4O/c1-18-21(16-26(3)25-18)17-27-13-9-5-8-12-23-24(27)15-22(28(23)19(2)29)14-20-10-6-4-7-11-20/h4,6-7,10-11,16,22-24H,5,8-9,12-15,17H2,1-3H3/t22-,23-,24+/m1/s1.
What are the key properties of 1-[(2R,3aS,9aR)-2-benzyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone?
1-[(2R,3aS,9aR)-2-benzyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone has a molecular weight of 394.56 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aS,9aR)-2-benzyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone is sourced from PubChem (CID 110136828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).