2-[(3aR)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone

C19H21N3O3 — CID 170116341

IUPAC2-[(3aR)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
SMILESO=C(CN1CC2CC(Oc3cnccn3)C[C@H]2C1)c1ccc(O)cc1
InChIInChI=1S/C19H21N3O3/c23-16-3-1-13(2-4-16)18(24)12-22-10-14-7-17(8-15(14)11-22)25-19-9-20-5-6-21-19/h1-6,9,14-15,17,23H,7-8,10-12H2/t14-,15?,17?/m0/s1
InChIKeySHZUBORQIVSGEY-UQPPLGOBSA-N
MW339.39 g/mol
LogP2.15
Rot. Bonds5

About 2-[(3aR)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone

2-[(3aR)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone (PubChem CID 170116341) has the molecular formula C19H21N3O3 and a molecular weight of 339.39 g/mol. Its IUPAC name is 2-[(3aR)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(3aR)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
PubChem CID170116341
Molecular FormulaC19H21N3O3
Molecular Weight339.39 g/mol
Exact Mass339.16
IUPAC Name2-[(3aR)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
SMILESO=C(CN1CC2CC(Oc3cnccn3)C[C@H]2C1)c1ccc(O)cc1
InChIInChI=1S/C19H21N3O3/c23-16-3-1-13(2-4-16)18(24)12-22-10-14-7-17(8-15(14)11-22)25-19-9-20-5-6-21-19/h1-6,9,14-15,17,23H,7-8,10-12H2/t14-,15?,17?/m0/s1
InChIKeySHZUBORQIVSGEY-UQPPLGOBSA-N
XLogP2.15
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3aR)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone?
The IUPAC name of 2-[(3aR)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone (CID 170116341) is 2-[(3aR)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone.
What is the SMILES notation for 2-[(3aR)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone?
The canonical SMILES for 2-[(3aR)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone is O=C(CN1CC2CC(Oc3cnccn3)C[C@H]2C1)c1ccc(O)cc1.
What is the InChIKey of 2-[(3aR)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone?
The InChIKey is SHZUBORQIVSGEY-UQPPLGOBSA-N. The full InChI is InChI=1S/C19H21N3O3/c23-16-3-1-13(2-4-16)18(24)12-22-10-14-7-17(8-15(14)11-22)25-19-9-20-5-6-21-19/h1-6,9,14-15,17,23H,7-8,10-12H2/t14-,15?,17?/m0/s1.
What are the key properties of 2-[(3aR)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone?
2-[(3aR)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone has a molecular weight of 339.39 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone is sourced from PubChem (CID 170116341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).