[(4R,4aR,8aR)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone

C18H26N2O2S — CID 97380952

IUPAC[(4R,4aR,8aR)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@@H]1CCO[C@@H]2CCN(Cc3cccs3)C[C@H]21)N1CCCC1
InChIInChI=1S/C18H26N2O2S/c21-18(20-7-1-2-8-20)15-6-10-22-17-5-9-19(13-16(15)17)12-14-4-3-11-23-14/h3-4,11,15-17H,1-2,5-10,12-13H2/t15-,16+,17-/m1/s1
InChIKeyVJPISXJIBXHMCC-IXDOHACOSA-N
MW334.49 g/mol
LogP2.60
Rot. Bonds3

About [(4R,4aR,8aR)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone

[(4R,4aR,8aR)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 97380952) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is [(4R,4aR,8aR)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(4R,4aR,8aR)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID97380952
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC Name[(4R,4aR,8aR)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@@H]1CCO[C@@H]2CCN(Cc3cccs3)C[C@H]21)N1CCCC1
InChIInChI=1S/C18H26N2O2S/c21-18(20-7-1-2-8-20)15-6-10-22-17-5-9-19(13-16(15)17)12-14-4-3-11-23-14/h3-4,11,15-17H,1-2,5-10,12-13H2/t15-,16+,17-/m1/s1
InChIKeyVJPISXJIBXHMCC-IXDOHACOSA-N
XLogP2.60
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4R,4aR,8aR)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,8aR)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(4R,4aR,8aR)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone (CID 97380952) is [(4R,4aR,8aR)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(4R,4aR,8aR)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(4R,4aR,8aR)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone is O=C([C@@H]1CCO[C@@H]2CCN(Cc3cccs3)C[C@H]21)N1CCCC1.
What is the InChIKey of [(4R,4aR,8aR)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is VJPISXJIBXHMCC-IXDOHACOSA-N. The full InChI is InChI=1S/C18H26N2O2S/c21-18(20-7-1-2-8-20)15-6-10-22-17-5-9-19(13-16(15)17)12-14-4-3-11-23-14/h3-4,11,15-17H,1-2,5-10,12-13H2/t15-,16+,17-/m1/s1.
What are the key properties of [(4R,4aR,8aR)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone?
[(4R,4aR,8aR)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 334.49 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,8aR)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 97380952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).