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

C21H24N2O3 — CID 134450564

IUPAC2-[(3aS,6aR)-5-[(5-methyl-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
SMILESCc1cncc(OC2C[C@@H]3CN(CC(=O)c4ccc(O)cc4)C[C@@H]3C2)c1
InChIInChI=1S/C21H24N2O3/c1-14-6-20(10-22-9-14)26-19-7-16-11-23(12-17(16)8-19)13-21(25)15-2-4-18(24)5-3-15/h2-6,9-10,16-17,19,24H,7-8,11-13H2,1H3/t16-,17+,19?
InChIKeyBWMPNKJUSDYCHP-JJTKIYQPSA-N
MW352.43 g/mol
LogP3.07
Rot. Bonds5

About 2-[(3aS,6aR)-5-[(5-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-[(5-methyl-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone (PubChem CID 134450564) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-[(5-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-[(5-methyl-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
PubChem CID134450564
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name2-[(3aS,6aR)-5-[(5-methyl-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
SMILESCc1cncc(OC2C[C@@H]3CN(CC(=O)c4ccc(O)cc4)C[C@@H]3C2)c1
InChIInChI=1S/C21H24N2O3/c1-14-6-20(10-22-9-14)26-19-7-16-11-23(12-17(16)8-19)13-21(25)15-2-4-18(24)5-3-15/h2-6,9-10,16-17,19,24H,7-8,11-13H2,1H3/t16-,17+,19?
InChIKeyBWMPNKJUSDYCHP-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-[(5-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-[(5-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-[(5-methyl-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone (CID 134450564) is 2-[(3aS,6aR)-5-[(5-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-[(5-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-[(5-methyl-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone is Cc1cncc(OC2C[C@@H]3CN(CC(=O)c4ccc(O)cc4)C[C@@H]3C2)c1.
What is the InChIKey of 2-[(3aS,6aR)-5-[(5-methyl-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone?
The InChIKey is BWMPNKJUSDYCHP-JJTKIYQPSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-14-6-20(10-22-9-14)26-19-7-16-11-23(12-17(16)8-19)13-21(25)15-2-4-18(24)5-3-15/h2-6,9-10,16-17,19,24H,7-8,11-13H2,1H3/t16-,17+,19?.
What are the key properties of 2-[(3aS,6aR)-5-[(5-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-[(5-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-[(5-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 134450564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).