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

C17H18N4O3 — CID 97461661

IUPAC[(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone
SMILESO=C(c1ccnnc1)N1C[C@H](Oc2ccccn2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C17H18N4O3/c22-17(12-6-8-19-20-10-12)21-11-14(16-13(21)4-3-9-23-16)24-15-5-1-2-7-18-15/h1-2,5-8,10,13-14,16H,3-4,9,11H2/t13-,14+,16+/m1/s1
InChIKeyKJZZOCMHLBALHK-YCPHGPKFSA-N
MW326.36 g/mol
LogP1.32
Rot. Bonds3

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

[(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone (PubChem CID 97461661) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is [(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone.

Molecular Properties

Compound Name[(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone
PubChem CID97461661
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name[(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone
SMILESO=C(c1ccnnc1)N1C[C@H](Oc2ccccn2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C17H18N4O3/c22-17(12-6-8-19-20-10-12)21-11-14(16-13(21)4-3-9-23-16)24-15-5-1-2-7-18-15/h1-2,5-8,10,13-14,16H,3-4,9,11H2/t13-,14+,16+/m1/s1
InChIKeyKJZZOCMHLBALHK-YCPHGPKFSA-N
XLogP1.32
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone?
The IUPAC name of [(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone (CID 97461661) is [(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone.
What is the SMILES notation for [(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone?
The canonical SMILES for [(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone is O=C(c1ccnnc1)N1C[C@H](Oc2ccccn2)[C@H]2OCCC[C@H]21.
What is the InChIKey of [(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone?
The InChIKey is KJZZOCMHLBALHK-YCPHGPKFSA-N. The full InChI is InChI=1S/C17H18N4O3/c22-17(12-6-8-19-20-10-12)21-11-14(16-13(21)4-3-9-23-16)24-15-5-1-2-7-18-15/h1-2,5-8,10,13-14,16H,3-4,9,11H2/t13-,14+,16+/m1/s1.
What are the key properties of [(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone?
[(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone has a molecular weight of 326.36 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone is sourced from PubChem (CID 97461661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).