2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(5-hydroxy-6-methoxy-2-pyridinyl)ethanone

C22H26N2O5 — CID 121247594

IUPAC2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(5-hydroxy-6-methoxy-2-pyridinyl)ethanone
SMILESCOc1ccc(OC2C[C@@H]3CN(CC(=O)c4ccc(O)c(OC)n4)C[C@@H]3C2)cc1
InChIInChI=1S/C22H26N2O5/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/h3-8,14-15,18,25H,9-13H2,1-2H3/t14-,15+,18?
InChIKeyGOPQXCDLNFNAFE-MVVMVCHASA-N
MW398.46 g/mol
LogP2.78
Rot. Bonds7

About 2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(5-hydroxy-6-methoxy-2-pyridinyl)ethanone

2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(5-hydroxy-6-methoxy-2-pyridinyl)ethanone (PubChem CID 121247594) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(5-hydroxy-6-methoxy-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(5-hydroxy-6-methoxy-2-pyridinyl)ethanone
PubChem CID121247594
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(5-hydroxy-6-methoxy-2-pyridinyl)ethanone
SMILESCOc1ccc(OC2C[C@@H]3CN(CC(=O)c4ccc(O)c(OC)n4)C[C@@H]3C2)cc1
InChIInChI=1S/C22H26N2O5/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/h3-8,14-15,18,25H,9-13H2,1-2H3/t14-,15+,18?
InChIKeyGOPQXCDLNFNAFE-MVVMVCHASA-N
XLogP2.78
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(5-hydroxy-6-methoxy-2-pyridinyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(5-hydroxy-6-methoxy-2-pyridinyl)ethanone?
The IUPAC name of 2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(5-hydroxy-6-methoxy-2-pyridinyl)ethanone (CID 121247594) is 2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(5-hydroxy-6-methoxy-2-pyridinyl)ethanone.
What is the SMILES notation for 2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(5-hydroxy-6-methoxy-2-pyridinyl)ethanone?
The canonical SMILES for 2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(5-hydroxy-6-methoxy-2-pyridinyl)ethanone is COc1ccc(OC2C[C@@H]3CN(CC(=O)c4ccc(O)c(OC)n4)C[C@@H]3C2)cc1.
What is the InChIKey of 2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(5-hydroxy-6-methoxy-2-pyridinyl)ethanone?
The InChIKey is GOPQXCDLNFNAFE-MVVMVCHASA-N. The full InChI is InChI=1S/C22H26N2O5/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/h3-8,14-15,18,25H,9-13H2,1-2H3/t14-,15+,18?.
What are the key properties of 2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(5-hydroxy-6-methoxy-2-pyridinyl)ethanone?
2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(5-hydroxy-6-methoxy-2-pyridinyl)ethanone has a molecular weight of 398.46 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(5-hydroxy-6-methoxy-2-pyridinyl)ethanone is sourced from PubChem (CID 121247594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).