[(3R,3aR,7aS)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone

C18H20N4O3 — CID 97380826

IUPAC[(3R,3aR,7aS)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone
SMILESO=C(c1cnccn1)N1C[C@@H](OCc2ccncc2)[C@@H]2OCCC[C@@H]21
InChIInChI=1S/C18H20N4O3/c23-18(14-10-20-7-8-21-14)22-11-16(17-15(22)2-1-9-24-17)25-12-13-3-5-19-6-4-13/h3-8,10,15-17H,1-2,9,11-12H2/t15-,16+,17+/m0/s1
InChIKeyZKJFJGKKSLRCBO-GVDBMIGSSA-N
MW340.38 g/mol
LogP1.46
Rot. Bonds4

About [(3R,3aR,7aS)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone

[(3R,3aR,7aS)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone (PubChem CID 97380826) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is [(3R,3aR,7aS)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[(3R,3aR,7aS)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone
PubChem CID97380826
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name[(3R,3aR,7aS)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone
SMILESO=C(c1cnccn1)N1C[C@@H](OCc2ccncc2)[C@@H]2OCCC[C@@H]21
InChIInChI=1S/C18H20N4O3/c23-18(14-10-20-7-8-21-14)22-11-16(17-15(22)2-1-9-24-17)25-12-13-3-5-19-6-4-13/h3-8,10,15-17H,1-2,9,11-12H2/t15-,16+,17+/m0/s1
InChIKeyZKJFJGKKSLRCBO-GVDBMIGSSA-N
XLogP1.46
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3R,3aR,7aS)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone with MolForge

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Related Compounds

[(3R,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 97366248
[(3R,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridin-4-ylmethanone
CID 97366249
[(3R,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone
CID 97366251
[(3R,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone
CID 97366252
[(4aS,7R,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrazin-2-ylmethanone
CID 97380681
[(3R,3aS,7aS)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 97380799
[(3R,3aS,7aS)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridin-2-ylmethanone
CID 97380800
[(3R,3aR,7aS)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 97380827
[(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(5-methylpyrazin-2-yl)methanone
CID 97386269
[(7R,8aS)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridazin-4-ylmethanone
CID 97386277
[(7R,8aS)-7-phenylmethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridin-3-ylmethanone
CID 97458417
[(7R,8aS)-7-phenylmethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrazin-2-ylmethanone
CID 97458418

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,7aS)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [(3R,3aR,7aS)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone (CID 97380826) is [(3R,3aR,7aS)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [(3R,3aR,7aS)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [(3R,3aR,7aS)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone is O=C(c1cnccn1)N1C[C@@H](OCc2ccncc2)[C@@H]2OCCC[C@@H]21.
What is the InChIKey of [(3R,3aR,7aS)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone?
The InChIKey is ZKJFJGKKSLRCBO-GVDBMIGSSA-N. The full InChI is InChI=1S/C18H20N4O3/c23-18(14-10-20-7-8-21-14)22-11-16(17-15(22)2-1-9-24-17)25-12-13-3-5-19-6-4-13/h3-8,10,15-17H,1-2,9,11-12H2/t15-,16+,17+/m0/s1.
What are the key properties of [(3R,3aR,7aS)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone?
[(3R,3aR,7aS)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone has a molecular weight of 340.38 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,7aS)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 97380826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).