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

C21H24N2O3 — CID 121247688

IUPAC2-[(3aS,6aR)-5-[(2-methyl-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
SMILESCc1ncccc1OC1C[C@@H]2CN(CC(=O)c3ccc(O)cc3)C[C@@H]2C1
InChIInChI=1S/C21H24N2O3/c1-14-21(3-2-8-22-14)26-19-9-16-11-23(12-17(16)10-19)13-20(25)15-4-6-18(24)7-5-15/h2-8,16-17,19,24H,9-13H2,1H3/t16-,17+,19?
InChIKeyZVORKMFCMKAFSO-JJTKIYQPSA-N
MW352.43 g/mol
LogP3.07
Rot. Bonds5

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

2-[(3aS,6aR)-5-[(2-methyl-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone (PubChem CID 121247688) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-[(2-methyl-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(3aS,6aR)-5-[(2-methyl-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
PubChem CID121247688
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name2-[(3aS,6aR)-5-[(2-methyl-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
SMILESCc1ncccc1OC1C[C@@H]2CN(CC(=O)c3ccc(O)cc3)C[C@@H]2C1
InChIInChI=1S/C21H24N2O3/c1-14-21(3-2-8-22-14)26-19-9-16-11-23(12-17(16)10-19)13-20(25)15-4-6-18(24)7-5-15/h2-8,16-17,19,24H,9-13H2,1H3/t16-,17+,19?
InChIKeyZVORKMFCMKAFSO-JJTKIYQPSA-N
XLogP3.07
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3aS,6aR)-5-[(2-methyl-3-pyridinyl)oxy]-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-[(2-methyl-3-pyridinyl)oxy]-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-[(2-methyl-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone (CID 121247688) is 2-[(3aS,6aR)-5-[(2-methyl-3-pyridinyl)oxy]-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-[(2-methyl-3-pyridinyl)oxy]-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-[(2-methyl-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone is Cc1ncccc1OC1C[C@@H]2CN(CC(=O)c3ccc(O)cc3)C[C@@H]2C1.
What is the InChIKey of 2-[(3aS,6aR)-5-[(2-methyl-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone?
The InChIKey is ZVORKMFCMKAFSO-JJTKIYQPSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-14-21(3-2-8-22-14)26-19-9-16-11-23(12-17(16)10-19)13-20(25)15-4-6-18(24)7-5-15/h2-8,16-17,19,24H,9-13H2,1H3/t16-,17+,19?.
What are the key properties of 2-[(3aS,6aR)-5-[(2-methyl-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone?
2-[(3aS,6aR)-5-[(2-methyl-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone has a molecular weight of 352.43 g/mol, XLogP of 3.07, 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-[(2-methyl-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone is sourced from PubChem (CID 121247688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).