[(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-pyridazin-4-ylmethanone

C17H18N4O3 — CID 98777276

IUPAC[(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-pyridazin-4-ylmethanone
SMILESO=C(c1ccnnc1)N1C[C@H](OCc2ccccn2)[C@H]2COC[C@H]21
InChIInChI=1S/C17H18N4O3/c22-17(12-4-6-19-20-7-12)21-8-16(14-10-23-11-15(14)21)24-9-13-3-1-2-5-18-13/h1-7,14-16H,8-11H2/t14-,15+,16-/m0/s1
InChIKeySIOGYWOFAPAPKP-XHSDSOJGSA-N
MW326.36 g/mol
LogP0.93
Rot. Bonds4

About [(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-pyridazin-4-ylmethanone

[(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-pyridazin-4-ylmethanone (PubChem CID 98777276) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is [(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-pyridazin-4-ylmethanone.

Molecular Properties

Compound Name[(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-pyridazin-4-ylmethanone
PubChem CID98777276
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name[(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-pyridazin-4-ylmethanone
SMILESO=C(c1ccnnc1)N1C[C@H](OCc2ccccn2)[C@H]2COC[C@H]21
InChIInChI=1S/C17H18N4O3/c22-17(12-4-6-19-20-7-12)21-8-16(14-10-23-11-15(14)21)24-9-13-3-1-2-5-18-13/h1-7,14-16H,8-11H2/t14-,15+,16-/m0/s1
InChIKeySIOGYWOFAPAPKP-XHSDSOJGSA-N
XLogP0.93
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-pyridazin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-pyridazin-4-ylmethanone?
The IUPAC name of [(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-pyridazin-4-ylmethanone (CID 98777276) is [(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-pyridazin-4-ylmethanone.
What is the SMILES notation for [(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-pyridazin-4-ylmethanone?
The canonical SMILES for [(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-pyridazin-4-ylmethanone is O=C(c1ccnnc1)N1C[C@H](OCc2ccccn2)[C@H]2COC[C@H]21.
What is the InChIKey of [(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-pyridazin-4-ylmethanone?
The InChIKey is SIOGYWOFAPAPKP-XHSDSOJGSA-N. The full InChI is InChI=1S/C17H18N4O3/c22-17(12-4-6-19-20-7-12)21-8-16(14-10-23-11-15(14)21)24-9-13-3-1-2-5-18-13/h1-7,14-16H,8-11H2/t14-,15+,16-/m0/s1.
What are the key properties of [(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-pyridazin-4-ylmethanone?
[(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-pyridazin-4-ylmethanone has a molecular weight of 326.36 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-pyridazin-4-ylmethanone is sourced from PubChem (CID 98777276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).