[(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-3-ylmethanone

C18H21N3O2S — CID 97458406

IUPAC[(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCN2C[C@H](OCc3cccnc3)C[C@H]2C1
InChIInChI=1S/C18H21N3O2S/c22-18(15-3-7-24-13-15)21-6-5-20-11-17(8-16(20)10-21)23-12-14-2-1-4-19-9-14/h1-4,7,9,13,16-17H,5-6,8,10-12H2/t16-,17+/m0/s1
InChIKeyLMRJQYQHUKGYKL-DLBZAZTESA-N
MW343.45 g/mol
LogP2.26
Rot. Bonds4

About [(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-3-ylmethanone

[(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-3-ylmethanone (PubChem CID 97458406) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is [(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-3-ylmethanone
PubChem CID97458406
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name[(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCN2C[C@H](OCc3cccnc3)C[C@H]2C1
InChIInChI=1S/C18H21N3O2S/c22-18(15-3-7-24-13-15)21-6-5-20-11-17(8-16(20)10-21)23-12-14-2-1-4-19-9-14/h1-4,7,9,13,16-17H,5-6,8,10-12H2/t16-,17+/m0/s1
InChIKeyLMRJQYQHUKGYKL-DLBZAZTESA-N
XLogP2.26
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-3-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-3-ylmethanone (CID 97458406) is [(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CCN2C[C@H](OCc3cccnc3)C[C@H]2C1.
What is the InChIKey of [(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-3-ylmethanone?
The InChIKey is LMRJQYQHUKGYKL-DLBZAZTESA-N. The full InChI is InChI=1S/C18H21N3O2S/c22-18(15-3-7-24-13-15)21-6-5-20-11-17(8-16(20)10-21)23-12-14-2-1-4-19-9-14/h1-4,7,9,13,16-17H,5-6,8,10-12H2/t16-,17+/m0/s1.
What are the key properties of [(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-3-ylmethanone?
[(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-3-ylmethanone has a molecular weight of 343.45 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 97458406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).