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

C22H28N4O3 — CID 110136825

IUPAC1-[(2R,3aS,9aR)-2-benzyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-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]1CCCCCN2C(=O)c1nonc1C
InChIInChI=1S/C22H28N4O3/c1-15-21(24-29-23-15)22(28)25-12-8-4-7-11-19-20(25)14-18(26(19)16(2)27)13-17-9-5-3-6-10-17/h3,5-6,9-10,18-20H,4,7-8,11-14H2,1-2H3/t18-,19-,20+/m1/s1
InChIKeyJTRDZEIORRVSQU-AQNXPRMDSA-N
MW396.49 g/mol
LogP2.99
Rot. Bonds3

About 1-[(2R,3aS,9aR)-2-benzyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-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-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone (PubChem CID 110136825) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-[(2R,3aS,9aR)-2-benzyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-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-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone
PubChem CID110136825
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name1-[(2R,3aS,9aR)-2-benzyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-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]1CCCCCN2C(=O)c1nonc1C
InChIInChI=1S/C22H28N4O3/c1-15-21(24-29-23-15)22(28)25-12-8-4-7-11-19-20(25)14-18(26(19)16(2)27)13-17-9-5-3-6-10-17/h3,5-6,9-10,18-20H,4,7-8,11-14H2,1-2H3/t18-,19-,20+/m1/s1
InChIKeyJTRDZEIORRVSQU-AQNXPRMDSA-N
XLogP2.99
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(2R,3aS,9aR)-2-benzyl-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-(4-amino-1,2,5-oxadiazol-3-yl)methanone
CID 110136830
1-[(2R,3aS,9aR)-2-benzyl-4-(1H-1,2,4-triazole-5-carbonyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone
CID 110136823
1-[(2R,3aS,9aR)-1-acetyl-2-benzyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-2-methoxyethanone
CID 110136814
1-[(2R,3aS,9aR)-4-acetyl-2-benzyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone
CID 110136866
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
6-[(2R,3aS,9aR)-2-benzyl-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-4-carbonyl]-2-methylpyridazin-3-one
CID 110136840
1-[(2R,3aS,9aR)-2-benzyl-1-[(1,3-dimethylpyrazol-4-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone
CID 110136874
[(2S)-2-benzylpiperidin-1-yl]-phenylmethanone
CID 155929798
methyl 2-benzylazepane-1-carboxylate
CID 102314657
1-[(2S,3aR,8aS)-4-(2-methylpyrazole-3-carbonyl)-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-1-yl]ethanone
CID 110137405
1-[(2S,3aR,8aS)-4-(5-methylpyrazine-2-carbonyl)-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-1-yl]ethanone
CID 110138103
(6R)-1-cyclohexyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26145446

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aS,9aR)-2-benzyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-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-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone (CID 110136825) is 1-[(2R,3aS,9aR)-2-benzyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-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-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-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-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-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]1CCCCCN2C(=O)c1nonc1C.
What is the InChIKey of 1-[(2R,3aS,9aR)-2-benzyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone?
The InChIKey is JTRDZEIORRVSQU-AQNXPRMDSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-15-21(24-29-23-15)22(28)25-12-8-4-7-11-19-20(25)14-18(26(19)16(2)27)13-17-9-5-3-6-10-17/h3,5-6,9-10,18-20H,4,7-8,11-14H2,1-2H3/t18-,19-,20+/m1/s1.
What are the key properties of 1-[(2R,3aS,9aR)-2-benzyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-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-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone has a molecular weight of 396.49 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aS,9aR)-2-benzyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone is sourced from PubChem (CID 110136825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).