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

C19H23N3O2S — CID 97386272

IUPAC[(7R,8aS)-7-[(6-methyl-2-pyridinyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-3-ylmethanone
SMILESCc1cccc(CO[C@@H]2C[C@H]3CN(C(=O)c4ccsc4)CCN3C2)n1
InChIInChI=1S/C19H23N3O2S/c1-14-3-2-4-16(20-14)12-24-18-9-17-10-22(7-6-21(17)11-18)19(23)15-5-8-25-13-15/h2-5,8,13,17-18H,6-7,9-12H2,1H3/t17-,18+/m0/s1
InChIKeyYDEUHWLUKCRDGG-ZWKOTPCHSA-N
MW357.48 g/mol
LogP2.57
Rot. Bonds4

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

[(7R,8aS)-7-[(6-methyl-2-pyridinyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-3-ylmethanone (PubChem CID 97386272) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is [(7R,8aS)-7-[(6-methyl-2-pyridinyl)methoxy]-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-[(6-methyl-2-pyridinyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-3-ylmethanone
PubChem CID97386272
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name[(7R,8aS)-7-[(6-methyl-2-pyridinyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-3-ylmethanone
SMILESCc1cccc(CO[C@@H]2C[C@H]3CN(C(=O)c4ccsc4)CCN3C2)n1
InChIInChI=1S/C19H23N3O2S/c1-14-3-2-4-16(20-14)12-24-18-9-17-10-22(7-6-21(17)11-18)19(23)15-5-8-25-13-15/h2-5,8,13,17-18H,6-7,9-12H2,1H3/t17-,18+/m0/s1
InChIKeyYDEUHWLUKCRDGG-ZWKOTPCHSA-N
XLogP2.57
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(7R,8aS)-7-[(6-methyl-2-pyridinyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridazin-4-ylmethanone
CID 97458426
[(7R,8aS)-7-[(6-methyl-2-pyridinyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridin-3-ylmethanone
CID 97458424
7-[(6-methyl-2-pyridinyl)methoxy]-2-(thiophen-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 131648149
7-[(6-methyl-2-pyridinyl)methoxy]-2-(thiophen-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 155845166
[8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-thiophen-3-ylmethanone
CID 131656394
2-(cyclopropylmethyl)-7-[(6-methyl-2-pyridinyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 155835260
(7R,8aS)-7-[(6-methyl-2-pyridinyl)methoxy]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine
CID 124547773
(7S,8aR)-7-[(6-methyl-2-pyridinyl)methoxy]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine
CID 124547772
[(7R,8aS)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone
CID 97458443
(7R,8aR)-2-(furan-3-ylmethyl)-7-[(6-methyl-2-pyridinyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 124520184
[8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155846514
2-(furan-3-ylmethyl)-7-[(6-methyl-2-pyridinyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 171696824

Frequently Asked Questions

What is the IUPAC name of [(7R,8aS)-7-[(6-methyl-2-pyridinyl)methoxy]-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-[(6-methyl-2-pyridinyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-3-ylmethanone (CID 97386272) is [(7R,8aS)-7-[(6-methyl-2-pyridinyl)methoxy]-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-[(6-methyl-2-pyridinyl)methoxy]-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-[(6-methyl-2-pyridinyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-3-ylmethanone is Cc1cccc(CO[C@@H]2C[C@H]3CN(C(=O)c4ccsc4)CCN3C2)n1.
What is the InChIKey of [(7R,8aS)-7-[(6-methyl-2-pyridinyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-3-ylmethanone?
The InChIKey is YDEUHWLUKCRDGG-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-14-3-2-4-16(20-14)12-24-18-9-17-10-22(7-6-21(17)11-18)19(23)15-5-8-25-13-15/h2-5,8,13,17-18H,6-7,9-12H2,1H3/t17-,18+/m0/s1.
What are the key properties of [(7R,8aS)-7-[(6-methyl-2-pyridinyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-3-ylmethanone?
[(7R,8aS)-7-[(6-methyl-2-pyridinyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-3-ylmethanone has a molecular weight of 357.48 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8aS)-7-[(6-methyl-2-pyridinyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 97386272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).