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

C20H25N3O2 — CID 97461274

IUPAC(3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESc1ccc(COC[C@H]2CC[C@H]3[C@H](CCN3Cc3ccccn3)O2)nc1
InChIInChI=1S/C20H25N3O2/c1-3-10-21-16(5-1)13-23-12-9-20-19(23)8-7-18(25-20)15-24-14-17-6-2-4-11-22-17/h1-6,10-11,18-20H,7-9,12-15H2/t18-,19+,20+/m1/s1
InChIKeyMAMGHHAGJDHMSD-AABGKKOBSA-N
MW339.44 g/mol
LogP2.82
Rot. Bonds6

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

(3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97461274) 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-2-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-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97461274
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name(3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESc1ccc(COC[C@H]2CC[C@H]3[C@H](CCN3Cc3ccccn3)O2)nc1
InChIInChI=1S/C20H25N3O2/c1-3-10-21-16(5-1)13-23-12-9-20-19(23)8-7-18(25-20)15-24-14-17-6-2-4-11-22-17/h1-6,10-11,18-20H,7-9,12-15H2/t18-,19+,20+/m1/s1
InChIKeyMAMGHHAGJDHMSD-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-2-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-2-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-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97461274) is (3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-2-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-2-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-2-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](CCN3Cc3ccccn3)O2)nc1.
What is the InChIKey of (3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is MAMGHHAGJDHMSD-AABGKKOBSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-3-10-21-16(5-1)13-23-12-9-20-19(23)8-7-18(25-20)15-24-14-17-6-2-4-11-22-17/h1-6,10-11,18-20H,7-9,12-15H2/t18-,19+,20+/m1/s1.
What are the key properties of (3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-2-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-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97461274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).