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

C22H28N2O5 — CID 121247623

IUPAC6-[2-[(3aR,6aS)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-2-methoxypyridin-3-ol
SMILESCOc1ccc(OC2C[C@@H]3CN(CC(O)c4ccc(O)c(OC)n4)C[C@@H]3C2)cc1
InChIInChI=1S/C22H28N2O5/c1-27-16-3-5-17(6-4-16)29-18-9-14-11-24(12-15(14)10-18)13-21(26)19-7-8-20(25)22(23-19)28-2/h3-8,14-15,18,21,25-26H,9-13H2,1-2H3/t14-,15+,18?,21?
InChIKeySMTJAVKKBPXSNZ-CHLRHJHGSA-N
MW400.48 g/mol
LogP2.63
Rot. Bonds7

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

6-[2-[(3aR,6aS)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-2-methoxypyridin-3-ol (PubChem CID 121247623) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is 6-[2-[(3aR,6aS)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-2-methoxypyridin-3-ol.

Molecular Properties

Compound Name6-[2-[(3aR,6aS)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-2-methoxypyridin-3-ol
PubChem CID121247623
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name6-[2-[(3aR,6aS)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-2-methoxypyridin-3-ol
SMILESCOc1ccc(OC2C[C@@H]3CN(CC(O)c4ccc(O)c(OC)n4)C[C@@H]3C2)cc1
InChIInChI=1S/C22H28N2O5/c1-27-16-3-5-17(6-4-16)29-18-9-14-11-24(12-15(14)10-18)13-21(26)19-7-8-20(25)22(23-19)28-2/h3-8,14-15,18,21,25-26H,9-13H2,1-2H3/t14-,15+,18?,21?
InChIKeySMTJAVKKBPXSNZ-CHLRHJHGSA-N
XLogP2.63
TPSA84.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3aR,6aS)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-2-methoxypyridin-3-ol?
The IUPAC name of 6-[2-[(3aR,6aS)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-2-methoxypyridin-3-ol (CID 121247623) is 6-[2-[(3aR,6aS)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-2-methoxypyridin-3-ol.
What is the SMILES notation for 6-[2-[(3aR,6aS)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-2-methoxypyridin-3-ol?
The canonical SMILES for 6-[2-[(3aR,6aS)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-2-methoxypyridin-3-ol is COc1ccc(OC2C[C@@H]3CN(CC(O)c4ccc(O)c(OC)n4)C[C@@H]3C2)cc1.
What is the InChIKey of 6-[2-[(3aR,6aS)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-2-methoxypyridin-3-ol?
The InChIKey is SMTJAVKKBPXSNZ-CHLRHJHGSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-27-16-3-5-17(6-4-16)29-18-9-14-11-24(12-15(14)10-18)13-21(26)19-7-8-20(25)22(23-19)28-2/h3-8,14-15,18,21,25-26H,9-13H2,1-2H3/t14-,15+,18?,21?.
What are the key properties of 6-[2-[(3aR,6aS)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-2-methoxypyridin-3-ol?
6-[2-[(3aR,6aS)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-2-methoxypyridin-3-ol has a molecular weight of 400.48 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3aR,6aS)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-2-methoxypyridin-3-ol is sourced from PubChem (CID 121247623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).