2-[(3aS,6aR)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone

C20H22N2O3 — CID 121247408

IUPAC2-[(3aS,6aR)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
SMILESO=C(CN1C[C@H]2CC(Oc3cccnc3)C[C@H]2C1)c1ccc(O)cc1
InChIInChI=1S/C20H22N2O3/c23-17-5-3-14(4-6-17)20(24)13-22-11-15-8-19(9-16(15)12-22)25-18-2-1-7-21-10-18/h1-7,10,15-16,19,23H,8-9,11-13H2/t15-,16+,19?
InChIKeyGEEHUJMNGRVPOH-MCPYQZEQSA-N
MW338.41 g/mol
LogP2.76
Rot. Bonds5

About 2-[(3aS,6aR)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone

2-[(3aS,6aR)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone (PubChem CID 121247408) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(3aS,6aR)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
PubChem CID121247408
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name2-[(3aS,6aR)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
SMILESO=C(CN1C[C@H]2CC(Oc3cccnc3)C[C@H]2C1)c1ccc(O)cc1
InChIInChI=1S/C20H22N2O3/c23-17-5-3-14(4-6-17)20(24)13-22-11-15-8-19(9-16(15)12-22)25-18-2-1-7-21-10-18/h1-7,10,15-16,19,23H,8-9,11-13H2/t15-,16+,19?
InChIKeyGEEHUJMNGRVPOH-MCPYQZEQSA-N
XLogP2.76
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone?
The IUPAC name of 2-[(3aS,6aR)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone (CID 121247408) is 2-[(3aS,6aR)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone.
What is the SMILES notation for 2-[(3aS,6aR)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone?
The canonical SMILES for 2-[(3aS,6aR)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone is O=C(CN1C[C@H]2CC(Oc3cccnc3)C[C@H]2C1)c1ccc(O)cc1.
What is the InChIKey of 2-[(3aS,6aR)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone?
The InChIKey is GEEHUJMNGRVPOH-MCPYQZEQSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-17-5-3-14(4-6-17)20(24)13-22-11-15-8-19(9-16(15)12-22)25-18-2-1-7-21-10-18/h1-7,10,15-16,19,23H,8-9,11-13H2/t15-,16+,19?.
What are the key properties of 2-[(3aS,6aR)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone?
2-[(3aS,6aR)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone has a molecular weight of 338.41 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone is sourced from PubChem (CID 121247408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).