6-[2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methoxyethyl]-2-fluoropyridin-3-ol

C22H27FN2O4 — CID 145052206

IUPAC6-[2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methoxyethyl]-2-fluoropyridin-3-ol
SMILESCOc1ccc(OC2C[C@@H]3CN(CC(OC)c4ccc(O)c(F)n4)C[C@@H]3C2)cc1
InChIInChI=1S/C22H27FN2O4/c1-27-16-3-5-17(6-4-16)29-18-9-14-11-25(12-15(14)10-18)13-21(28-2)19-7-8-20(26)22(23)24-19/h3-8,14-15,18,21,26H,9-13H2,1-2H3/t14-,15+,18?,21?
InChIKeyJPCUBYOPEDRYFE-CHLRHJHGSA-N
MW402.47 g/mol
LogP3.41
Rot. Bonds7

About 6-[2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methoxyethyl]-2-fluoropyridin-3-ol

6-[2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methoxyethyl]-2-fluoropyridin-3-ol (PubChem CID 145052206) has the molecular formula C22H27FN2O4 and a molecular weight of 402.47 g/mol. Its IUPAC name is 6-[2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methoxyethyl]-2-fluoropyridin-3-ol.

Molecular Properties

Compound Name6-[2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methoxyethyl]-2-fluoropyridin-3-ol
PubChem CID145052206
Molecular FormulaC22H27FN2O4
Molecular Weight402.47 g/mol
Exact Mass402.20
IUPAC Name6-[2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methoxyethyl]-2-fluoropyridin-3-ol
SMILESCOc1ccc(OC2C[C@@H]3CN(CC(OC)c4ccc(O)c(F)n4)C[C@@H]3C2)cc1
InChIInChI=1S/C22H27FN2O4/c1-27-16-3-5-17(6-4-16)29-18-9-14-11-25(12-15(14)10-18)13-21(28-2)19-7-8-20(26)22(23)24-19/h3-8,14-15,18,21,26H,9-13H2,1-2H3/t14-,15+,18?,21?
InChIKeyJPCUBYOPEDRYFE-CHLRHJHGSA-N
XLogP3.41
TPSA64.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-[2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methoxyethyl]-2-fluoropyridin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methoxyethyl]-2-fluoropyridin-3-ol?
The IUPAC name of 6-[2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methoxyethyl]-2-fluoropyridin-3-ol (CID 145052206) is 6-[2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methoxyethyl]-2-fluoropyridin-3-ol.
What is the SMILES notation for 6-[2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methoxyethyl]-2-fluoropyridin-3-ol?
The canonical SMILES for 6-[2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methoxyethyl]-2-fluoropyridin-3-ol is COc1ccc(OC2C[C@@H]3CN(CC(OC)c4ccc(O)c(F)n4)C[C@@H]3C2)cc1.
What is the InChIKey of 6-[2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methoxyethyl]-2-fluoropyridin-3-ol?
The InChIKey is JPCUBYOPEDRYFE-CHLRHJHGSA-N. The full InChI is InChI=1S/C22H27FN2O4/c1-27-16-3-5-17(6-4-16)29-18-9-14-11-25(12-15(14)10-18)13-21(28-2)19-7-8-20(26)22(23)24-19/h3-8,14-15,18,21,26H,9-13H2,1-2H3/t14-,15+,18?,21?.
What are the key properties of 6-[2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methoxyethyl]-2-fluoropyridin-3-ol?
6-[2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methoxyethyl]-2-fluoropyridin-3-ol has a molecular weight of 402.47 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methoxyethyl]-2-fluoropyridin-3-ol is sourced from PubChem (CID 145052206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).