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

C17H18N4O3 — CID 97461574

IUPAC[(3S,3aS,7aR)-3-pyridin-3-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](Oc2cccnc2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C17H18N4O3/c22-17(12-5-7-19-20-9-12)21-11-15(16-14(21)4-2-8-23-16)24-13-3-1-6-18-10-13/h1,3,5-7,9-10,14-16H,2,4,8,11H2/t14-,15+,16+/m1/s1
InChIKeyBYRJFQNPMYWLFC-PMPSAXMXSA-N
MW326.36 g/mol
LogP1.32
Rot. Bonds3

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

[(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone (PubChem CID 97461574) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is [(3S,3aS,7aR)-3-pyridin-3-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-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone
PubChem CID97461574
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name[(3S,3aS,7aR)-3-pyridin-3-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](Oc2cccnc2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C17H18N4O3/c22-17(12-5-7-19-20-9-12)21-11-15(16-14(21)4-2-8-23-16)24-13-3-1-6-18-10-13/h1,3,5-7,9-10,14-16H,2,4,8,11H2/t14-,15+,16+/m1/s1
InChIKeyBYRJFQNPMYWLFC-PMPSAXMXSA-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-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,7aR)-3-pyridin-3-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-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone (CID 97461574) is [(3S,3aS,7aR)-3-pyridin-3-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-3-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-3-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](Oc2cccnc2)[C@H]2OCCC[C@H]21.
What is the InChIKey of [(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone?
The InChIKey is BYRJFQNPMYWLFC-PMPSAXMXSA-N. The full InChI is InChI=1S/C17H18N4O3/c22-17(12-5-7-19-20-9-12)21-11-15(16-14(21)4-2-8-23-16)24-13-3-1-6-18-10-13/h1,3,5-7,9-10,14-16H,2,4,8,11H2/t14-,15+,16+/m1/s1.
What are the key properties of [(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone?
[(3S,3aS,7aR)-3-pyridin-3-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-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone is sourced from PubChem (CID 97461574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).