5-[[(3aS,6aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methylsulfanyl]-1H-pyridin-2-one

C20H24N2O2S — CID 126687364

IUPAC5-[[(3aS,6aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methylsulfanyl]-1H-pyridin-2-one
SMILESO=c1ccc(SCN2C[C@@H]3CC(O)(Cc4ccccc4)C[C@@H]3C2)c[nH]1
InChIInChI=1S/C20H24N2O2S/c23-19-7-6-18(11-21-19)25-14-22-12-16-9-20(24,10-17(16)13-22)8-15-4-2-1-3-5-15/h1-7,11,16-17,24H,8-10,12-14H2,(H,21,23)/t16-,17+,20?
InChIKeySLQMKQDTSZFWNS-XEWABKELSA-N
MW356.49 g/mol
LogP2.74
Rot. Bonds5

About 5-[[(3aS,6aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methylsulfanyl]-1H-pyridin-2-one

5-[[(3aS,6aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methylsulfanyl]-1H-pyridin-2-one (PubChem CID 126687364) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is 5-[[(3aS,6aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methylsulfanyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[[(3aS,6aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methylsulfanyl]-1H-pyridin-2-one
PubChem CID126687364
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name5-[[(3aS,6aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methylsulfanyl]-1H-pyridin-2-one
SMILESO=c1ccc(SCN2C[C@@H]3CC(O)(Cc4ccccc4)C[C@@H]3C2)c[nH]1
InChIInChI=1S/C20H24N2O2S/c23-19-7-6-18(11-21-19)25-14-22-12-16-9-20(24,10-17(16)13-22)8-15-4-2-1-3-5-15/h1-7,11,16-17,24H,8-10,12-14H2,(H,21,23)/t16-,17+,20?
InChIKeySLQMKQDTSZFWNS-XEWABKELSA-N
XLogP2.74
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[[(3aS,6aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methylsulfanyl]-1H-pyridin-2-one with MolForge

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Related Compounds

3-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethyl]-1H-pyridazin-6-one
CID 123931976
5-[2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethylsulfanyl]-1H-pyridin-2-one
CID 15985704
5-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetyl]-1,3-dihydroindol-2-one
CID 123962205
2-[(3aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
CID 144818927
2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-(4-methoxyphenyl)ethanone
CID 123728742
6-[1-[(3aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]-3H-1,3-benzoxazol-2-one
CID 167300852
6-[1-[(3aS,6aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]-3H-1,3-benzoxazol-2-one
CID 126686944
8-[2-[(3aR,6aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetyl]-3,4-dihydro-1H-quinolin-2-one
CID 135368855
N-[4-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethyl]phenyl]acetamide
CID 123229576
(3aS,6aR)-5-benzyl-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 126687393
2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone
CID 123529120
4-[[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methylsulfanyl]phenol
CID 126687343

Frequently Asked Questions

What is the IUPAC name of 5-[[(3aS,6aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methylsulfanyl]-1H-pyridin-2-one?
The IUPAC name of 5-[[(3aS,6aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methylsulfanyl]-1H-pyridin-2-one (CID 126687364) is 5-[[(3aS,6aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methylsulfanyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[[(3aS,6aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methylsulfanyl]-1H-pyridin-2-one?
The canonical SMILES for 5-[[(3aS,6aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methylsulfanyl]-1H-pyridin-2-one is O=c1ccc(SCN2C[C@@H]3CC(O)(Cc4ccccc4)C[C@@H]3C2)c[nH]1.
What is the InChIKey of 5-[[(3aS,6aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methylsulfanyl]-1H-pyridin-2-one?
The InChIKey is SLQMKQDTSZFWNS-XEWABKELSA-N. The full InChI is InChI=1S/C20H24N2O2S/c23-19-7-6-18(11-21-19)25-14-22-12-16-9-20(24,10-17(16)13-22)8-15-4-2-1-3-5-15/h1-7,11,16-17,24H,8-10,12-14H2,(H,21,23)/t16-,17+,20?.
What are the key properties of 5-[[(3aS,6aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methylsulfanyl]-1H-pyridin-2-one?
5-[[(3aS,6aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methylsulfanyl]-1H-pyridin-2-one has a molecular weight of 356.49 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3aS,6aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methylsulfanyl]-1H-pyridin-2-one is sourced from PubChem (CID 126687364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).