[(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

C19H21N3O3 — CID 97380800

IUPAC[(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
SMILESO=C(c1ccccn1)N1C[C@@H](OCc2cccnc2)[C@H]2OCCC[C@@H]21
InChIInChI=1S/C19H21N3O3/c23-19(15-6-1-2-9-21-15)22-12-17(18-16(22)7-4-10-24-18)25-13-14-5-3-8-20-11-14/h1-3,5-6,8-9,11,16-18H,4,7,10,12-13H2/t16-,17+,18-/m0/s1
InChIKeyYLUHEXOTOLCFDL-KSZLIROESA-N
MW339.39 g/mol
LogP2.07
Rot. Bonds4

About [(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

[(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 (PubChem CID 97380800) has the molecular formula C19H21N3O3 and a molecular weight of 339.39 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID97380800
Molecular FormulaC19H21N3O3
Molecular Weight339.39 g/mol
Exact Mass339.16
IUPAC Name[(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
SMILESO=C(c1ccccn1)N1C[C@@H](OCc2cccnc2)[C@H]2OCCC[C@@H]21
InChIInChI=1S/C19H21N3O3/c23-19(15-6-1-2-9-21-15)22-12-17(18-16(22)7-4-10-24-18)25-13-14-5-3-8-20-11-14/h1-3,5-6,8-9,11,16-18H,4,7,10,12-13H2/t16-,17+,18-/m0/s1
InChIKeyYLUHEXOTOLCFDL-KSZLIROESA-N
XLogP2.07
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(c1ccccn1)N1C[C@@H](OCc2cccnc2)[C@H]2OCCC[C@@H]21.
What is the InChIKey of [(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?
The InChIKey is YLUHEXOTOLCFDL-KSZLIROESA-N. The full InChI is InChI=1S/C19H21N3O3/c23-19(15-6-1-2-9-21-15)22-12-17(18-16(22)7-4-10-24-18)25-13-14-5-3-8-20-11-14/h1-3,5-6,8-9,11,16-18H,4,7,10,12-13H2/t16-,17+,18-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 339.39 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 97380800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).