(3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C20H25N3O2 — CID 97461275

IUPAC(3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESc1ccc(COC[C@H]2CC[C@H]3[C@H](CCN3Cc3cccnc3)O2)nc1
InChIInChI=1S/C20H25N3O2/c1-2-10-22-17(5-1)14-24-15-18-6-7-19-20(25-18)8-11-23(19)13-16-4-3-9-21-12-16/h1-5,9-10,12,18-20H,6-8,11,13-15H2/t18-,19+,20+/m1/s1
InChIKeyORAFTGIEBWRUPO-AABGKKOBSA-N
MW339.44 g/mol
LogP2.82
Rot. Bonds6

About (3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97461275) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97461275
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name(3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESc1ccc(COC[C@H]2CC[C@H]3[C@H](CCN3Cc3cccnc3)O2)nc1
InChIInChI=1S/C20H25N3O2/c1-2-10-22-17(5-1)14-24-15-18-6-7-19-20(25-18)8-11-23(19)13-16-4-3-9-21-12-16/h1-5,9-10,12,18-20H,6-8,11,13-15H2/t18-,19+,20+/m1/s1
InChIKeyORAFTGIEBWRUPO-AABGKKOBSA-N
XLogP2.82
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97461275) is (3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is c1ccc(COC[C@H]2CC[C@H]3[C@H](CCN3Cc3cccnc3)O2)nc1.
What is the InChIKey of (3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is ORAFTGIEBWRUPO-AABGKKOBSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-2-10-22-17(5-1)14-24-15-18-6-7-19-20(25-18)8-11-23(19)13-16-4-3-9-21-12-16/h1-5,9-10,12,18-20H,6-8,11,13-15H2/t18-,19+,20+/m1/s1.
What are the key properties of (3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 339.44 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97461275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).