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

C20H24N2O2S — CID 97421573

IUPAC1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1C[C@H]2CCC[C@@]2(COCc2ccccn2)C1
InChIInChI=1S/C20H24N2O2S/c23-19(10-16-6-9-25-13-16)22-11-17-4-3-7-20(17,14-22)15-24-12-18-5-1-2-8-21-18/h1-2,5-6,8-9,13,17H,3-4,7,10-12,14-15H2/t17-,20+/m1/s1
InChIKeyLVJVIZBAGLKJQZ-XLIONFOSSA-N
MW356.49 g/mol
LogP3.53
Rot. Bonds6

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

1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-thiophen-3-ylethanone (PubChem CID 97421573) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is 1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-thiophen-3-ylethanone
PubChem CID97421573
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1C[C@H]2CCC[C@@]2(COCc2ccccn2)C1
InChIInChI=1S/C20H24N2O2S/c23-19(10-16-6-9-25-13-16)22-11-17-4-3-7-20(17,14-22)15-24-12-18-5-1-2-8-21-18/h1-2,5-6,8-9,13,17H,3-4,7,10-12,14-15H2/t17-,20+/m1/s1
InChIKeyLVJVIZBAGLKJQZ-XLIONFOSSA-N
XLogP3.53
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-thiophen-2-ylethanone
CID 97421112
1-[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-thiophen-3-ylethanone
CID 97421113
[(3aR,6aR)-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone
CID 97421159
[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-3-ylmethanone
CID 97421476
[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone
CID 97421486
[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1,3-thiazol-4-yl)methanone
CID 97421559
[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone
CID 97421579
1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methylsulfonylethanone
CID 97421581
[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 127023726
1-[(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
CID 155823417
[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155824577
1-[(3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
CID 155825390

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-thiophen-3-ylethanone (CID 97421573) is 1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-thiophen-3-ylethanone is O=C(Cc1ccsc1)N1C[C@H]2CCC[C@@]2(COCc2ccccn2)C1.
What is the InChIKey of 1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-thiophen-3-ylethanone?
The InChIKey is LVJVIZBAGLKJQZ-XLIONFOSSA-N. The full InChI is InChI=1S/C20H24N2O2S/c23-19(10-16-6-9-25-13-16)22-11-17-4-3-7-20(17,14-22)15-24-12-18-5-1-2-8-21-18/h1-2,5-6,8-9,13,17H,3-4,7,10-12,14-15H2/t17-,20+/m1/s1.
What are the key properties of 1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-thiophen-3-ylethanone?
1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-thiophen-3-ylethanone has a molecular weight of 356.49 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 97421573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).