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

C19H23N3O3 — CID 134450588

IUPAC4-[2-[(3aR,6aS)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol
SMILESOc1ccc(C(O)CN2C[C@H]3CC(Oc4cnccn4)C[C@H]3C2)cc1
InChIInChI=1S/C19H23N3O3/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/h1-6,9,14-15,17-18,23-24H,7-8,10-12H2/t14-,15+,17?,18?
InChIKeyAPWDTJHHKDCYOO-BXXOZEPKSA-N
MW341.41 g/mol
LogP2.01
Rot. Bonds5

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

4-[2-[(3aR,6aS)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol (PubChem CID 134450588) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-[2-[(3aR,6aS)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol.

Molecular Properties

Compound Name4-[2-[(3aR,6aS)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol
PubChem CID134450588
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name4-[2-[(3aR,6aS)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol
SMILESOc1ccc(C(O)CN2C[C@H]3CC(Oc4cnccn4)C[C@H]3C2)cc1
InChIInChI=1S/C19H23N3O3/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/h1-6,9,14-15,17-18,23-24H,7-8,10-12H2/t14-,15+,17?,18?
InChIKeyAPWDTJHHKDCYOO-BXXOZEPKSA-N
XLogP2.01
TPSA78.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3aR,6aS)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol?
The IUPAC name of 4-[2-[(3aR,6aS)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol (CID 134450588) is 4-[2-[(3aR,6aS)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol.
What is the SMILES notation for 4-[2-[(3aR,6aS)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol?
The canonical SMILES for 4-[2-[(3aR,6aS)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol is Oc1ccc(C(O)CN2C[C@H]3CC(Oc4cnccn4)C[C@H]3C2)cc1.
What is the InChIKey of 4-[2-[(3aR,6aS)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol?
The InChIKey is APWDTJHHKDCYOO-BXXOZEPKSA-N. The full InChI is InChI=1S/C19H23N3O3/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/h1-6,9,14-15,17-18,23-24H,7-8,10-12H2/t14-,15+,17?,18?.
What are the key properties of 4-[2-[(3aR,6aS)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol?
4-[2-[(3aR,6aS)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol has a molecular weight of 341.41 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3aR,6aS)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol is sourced from PubChem (CID 134450588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).