1-[(3R,3aS,9aR)-4-acetyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-3-pyrazol-1-ylpropan-1-one

C23H30N4O2 — CID 92549296

IUPAC1-[(3R,3aS,9aR)-4-acetyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-3-pyrazol-1-ylpropan-1-one
SMILESCC(=O)N1CCCCC[C@@H]2[C@@H]1[C@H](c1ccccc1)CN2C(=O)CCn1cccn1
InChIInChI=1S/C23H30N4O2/c1-18(28)26-15-7-3-6-11-21-23(26)20(19-9-4-2-5-10-19)17-27(21)22(29)12-16-25-14-8-13-24-25/h2,4-5,8-10,13-14,20-21,23H,3,6-7,11-12,15-17H2,1H3/t20-,21+,23-/m0/s1
InChIKeyCBRPXSRTVWCXIG-XJUOHMSHSA-N
MW394.52 g/mol
LogP3.06
Rot. Bonds4

About 1-[(3R,3aS,9aR)-4-acetyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-3-pyrazol-1-ylpropan-1-one

1-[(3R,3aS,9aR)-4-acetyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-3-pyrazol-1-ylpropan-1-one (PubChem CID 92549296) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[(3R,3aS,9aR)-4-acetyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-3-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3R,3aS,9aR)-4-acetyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-3-pyrazol-1-ylpropan-1-one
PubChem CID92549296
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name1-[(3R,3aS,9aR)-4-acetyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-3-pyrazol-1-ylpropan-1-one
SMILESCC(=O)N1CCCCC[C@@H]2[C@@H]1[C@H](c1ccccc1)CN2C(=O)CCn1cccn1
InChIInChI=1S/C23H30N4O2/c1-18(28)26-15-7-3-6-11-21-23(26)20(19-9-4-2-5-10-19)17-27(21)22(29)12-16-25-14-8-13-24-25/h2,4-5,8-10,13-14,20-21,23H,3,6-7,11-12,15-17H2,1H3/t20-,21+,23-/m0/s1
InChIKeyCBRPXSRTVWCXIG-XJUOHMSHSA-N
XLogP3.06
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3R,3aS,9aR)-4-acetyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-3-pyrazol-1-ylpropan-1-one with MolForge

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Related Compounds

1-[(3R,3aS,9aR)-1-acetyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-3-pyrazol-1-ylpropan-1-one
CID 92550027
1-[(4R,4aR,9aR)-1-acetyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-3-(tetrazol-1-yl)propan-1-one
CID 92549451
1-[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]butan-1-one
CID 92586720
1-[(4R,4aR,9aR)-5-acetyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]butan-1-one
CID 92586631
1-[(3R,3aS,9aR)-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone
CID 92583643
(2S)-1-(3-pyrazol-1-ylpropanoyl)piperidine-2-carboxylic acid
CID 28789916
1-[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]butan-1-one
CID 92586541
1-[(3R,3aS,9aR)-3-(3-fluorophenyl)-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-2-pyrazol-1-ylethanone
CID 92609197
1-[(3R,3aS,8aS)-3-phenyl-1-propan-2-ylsulfonyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone
CID 110138000
1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-4-pyrazol-1-ylbutan-1-one
CID 129427741
3-pyrazol-1-yl-1-(2-pyrrolidin-2-ylpyrrolidin-1-yl)propan-1-one
CID 62274909
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 120741767

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aS,9aR)-4-acetyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The IUPAC name of 1-[(3R,3aS,9aR)-4-acetyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-3-pyrazol-1-ylpropan-1-one (CID 92549296) is 1-[(3R,3aS,9aR)-4-acetyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-3-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for 1-[(3R,3aS,9aR)-4-acetyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The canonical SMILES for 1-[(3R,3aS,9aR)-4-acetyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-3-pyrazol-1-ylpropan-1-one is CC(=O)N1CCCCC[C@@H]2[C@@H]1[C@H](c1ccccc1)CN2C(=O)CCn1cccn1.
What is the InChIKey of 1-[(3R,3aS,9aR)-4-acetyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The InChIKey is CBRPXSRTVWCXIG-XJUOHMSHSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-18(28)26-15-7-3-6-11-21-23(26)20(19-9-4-2-5-10-19)17-27(21)22(29)12-16-25-14-8-13-24-25/h2,4-5,8-10,13-14,20-21,23H,3,6-7,11-12,15-17H2,1H3/t20-,21+,23-/m0/s1.
What are the key properties of 1-[(3R,3aS,9aR)-4-acetyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-3-pyrazol-1-ylpropan-1-one?
1-[(3R,3aS,9aR)-4-acetyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-3-pyrazol-1-ylpropan-1-one has a molecular weight of 394.52 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aS,9aR)-4-acetyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-3-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 92549296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).