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

C23H30N4O2 — CID 92550027

IUPAC1-[(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
SMILESCC(=O)N1C[C@@H](c2ccccc2)[C@H]2[C@H]1CCCCCN2C(=O)CCn1cccn1
InChIInChI=1S/C23H30N4O2/c1-18(28)27-17-20(19-9-4-2-5-10-19)23-21(27)11-6-3-7-15-26(23)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
InChIKeyDCVYQIXRBCLZRR-XJUOHMSHSA-N
MW394.52 g/mol
LogP3.06
Rot. Bonds4

About 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

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 (PubChem CID 92550027) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID92550027
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name1-[(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
SMILESCC(=O)N1C[C@@H](c2ccccc2)[C@H]2[C@H]1CCCCCN2C(=O)CCn1cccn1
InChIInChI=1S/C23H30N4O2/c1-18(28)27-17-20(19-9-4-2-5-10-19)23-21(27)11-6-3-7-15-26(23)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
InChIKeyDCVYQIXRBCLZRR-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)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1C[C@@H](c2ccccc2)[C@H]2[C@H]1CCCCCN2C(=O)CCn1cccn1.
What is the InChIKey of 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?
The InChIKey is DCVYQIXRBCLZRR-XJUOHMSHSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-18(28)27-17-20(19-9-4-2-5-10-19)23-21(27)11-6-3-7-15-26(23)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)-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?
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 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)-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 is sourced from PubChem (CID 92550027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).