[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-3-ylmethanone

C19H22N2O2S — CID 97421476

IUPAC[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1C[C@H]2CCC[C@@]2(COCc2cccnc2)C1
InChIInChI=1S/C19H22N2O2S/c22-18(16-5-8-24-12-16)21-10-17-4-1-6-19(17,13-21)14-23-11-15-3-2-7-20-9-15/h2-3,5,7-9,12,17H,1,4,6,10-11,13-14H2/t17-,19+/m1/s1
InChIKeyLPKLSMUJIOHCDX-MJGOQNOKSA-N
MW342.46 g/mol
LogP3.60
Rot. Bonds5

About [(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-3-ylmethanone

[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-3-ylmethanone (PubChem CID 97421476) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is [(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-3-ylmethanone
PubChem CID97421476
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1C[C@H]2CCC[C@@]2(COCc2cccnc2)C1
InChIInChI=1S/C19H22N2O2S/c22-18(16-5-8-24-12-16)21-10-17-4-1-6-19(17,13-21)14-23-11-15-3-2-7-20-9-15/h2-3,5,7-9,12,17H,1,4,6,10-11,13-14H2/t17-,19+/m1/s1
InChIKeyLPKLSMUJIOHCDX-MJGOQNOKSA-N
XLogP3.60
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-3-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-3-ylmethanone (CID 97421476) is [(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1C[C@H]2CCC[C@@]2(COCc2cccnc2)C1.
What is the InChIKey of [(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-3-ylmethanone?
The InChIKey is LPKLSMUJIOHCDX-MJGOQNOKSA-N. The full InChI is InChI=1S/C19H22N2O2S/c22-18(16-5-8-24-12-16)21-10-17-4-1-6-19(17,13-21)14-23-11-15-3-2-7-20-9-15/h2-3,5,7-9,12,17H,1,4,6,10-11,13-14H2/t17-,19+/m1/s1.
What are the key properties of [(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-3-ylmethanone?
[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-3-ylmethanone has a molecular weight of 342.46 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 97421476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).