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

C18H21N3O2S — CID 134454628

IUPAC4-[[(3aR,6aS)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylsulfanyl]phenol
SMILESOc1ccc(SCN2C[C@H]3CC(Oc4cnccn4)C[C@H]3C2)cc1
InChIInChI=1S/C18H21N3O2S/c22-15-1-3-17(4-2-15)24-12-21-10-13-7-16(8-14(13)11-21)23-18-9-19-5-6-20-18/h1-6,9,13-14,16,22H,7-8,10-12H2/t13-,14+,16?
InChIKeyWUSCLXIMKOXGAE-MZBDJJRSSA-N
MW343.45 g/mol
LogP3.02
Rot. Bonds5

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

4-[[(3aR,6aS)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylsulfanyl]phenol (PubChem CID 134454628) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 4-[[(3aR,6aS)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylsulfanyl]phenol.

Molecular Properties

Compound Name4-[[(3aR,6aS)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylsulfanyl]phenol
PubChem CID134454628
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name4-[[(3aR,6aS)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylsulfanyl]phenol
SMILESOc1ccc(SCN2C[C@H]3CC(Oc4cnccn4)C[C@H]3C2)cc1
InChIInChI=1S/C18H21N3O2S/c22-15-1-3-17(4-2-15)24-12-21-10-13-7-16(8-14(13)11-21)23-18-9-19-5-6-20-18/h1-6,9,13-14,16,22H,7-8,10-12H2/t13-,14+,16?
InChIKeyWUSCLXIMKOXGAE-MZBDJJRSSA-N
XLogP3.02
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,6aS)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylsulfanyl]phenol?
The IUPAC name of 4-[[(3aR,6aS)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylsulfanyl]phenol (CID 134454628) is 4-[[(3aR,6aS)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylsulfanyl]phenol.
What is the SMILES notation for 4-[[(3aR,6aS)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylsulfanyl]phenol?
The canonical SMILES for 4-[[(3aR,6aS)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylsulfanyl]phenol is Oc1ccc(SCN2C[C@H]3CC(Oc4cnccn4)C[C@H]3C2)cc1.
What is the InChIKey of 4-[[(3aR,6aS)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylsulfanyl]phenol?
The InChIKey is WUSCLXIMKOXGAE-MZBDJJRSSA-N. The full InChI is InChI=1S/C18H21N3O2S/c22-15-1-3-17(4-2-15)24-12-21-10-13-7-16(8-14(13)11-21)23-18-9-19-5-6-20-18/h1-6,9,13-14,16,22H,7-8,10-12H2/t13-,14+,16?.
What are the key properties of 4-[[(3aR,6aS)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylsulfanyl]phenol?
4-[[(3aR,6aS)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylsulfanyl]phenol has a molecular weight of 343.45 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,6aS)-5-pyrazin-2-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylsulfanyl]phenol is sourced from PubChem (CID 134454628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).