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

C20H25N3O2 — CID 133139383

IUPAC(3aR,7aR)-5-(pyridin-3-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESc1ccc(CN2CC[C@H]3OC(COCc4cccnc4)CC[C@H]32)nc1
InChIInChI=1S/C20H25N3O2/c1-2-10-22-17(5-1)13-23-11-8-20-19(23)7-6-18(25-20)15-24-14-16-4-3-9-21-12-16/h1-5,9-10,12,18-20H,6-8,11,13-15H2/t18?,19-,20-/m1/s1
InChIKeyRYUXWTXWAILVHM-FXJNCMGBSA-N
MW339.44 g/mol
LogP2.82
Rot. Bonds6

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

(3aR,7aR)-5-(pyridin-3-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 133139383) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (3aR,7aR)-5-(pyridin-3-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aR,7aR)-5-(pyridin-3-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID133139383
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name(3aR,7aR)-5-(pyridin-3-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESc1ccc(CN2CC[C@H]3OC(COCc4cccnc4)CC[C@H]32)nc1
InChIInChI=1S/C20H25N3O2/c1-2-10-22-17(5-1)13-23-11-8-20-19(23)7-6-18(25-20)15-24-14-16-4-3-9-21-12-16/h1-5,9-10,12,18-20H,6-8,11,13-15H2/t18?,19-,20-/m1/s1
InChIKeyRYUXWTXWAILVHM-FXJNCMGBSA-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 (3aR,7aR)-5-(pyridin-3-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Related Compounds

(3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171692944
(3aS,5S,7aS)-1-(pyridin-2-ylmethyl)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97387058
(3aR,7aR)-5-(pyridin-3-ylmethoxymethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 133139446
(3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97460628
(3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461237
(3aR,5R,7aR)-5-(cyclopropylmethoxymethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97379156
(3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 127021853
(3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461270
(4aS,6S,7aR)-6-(pyridin-3-ylmethoxymethyl)-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97403810
(3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97460664
(3aS,7aS)-1-(furan-2-ylmethyl)-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171686133
(3aS,5S,7aS)-1-methylsulfonyl-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97460641

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-5-(pyridin-3-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3aR,7aR)-5-(pyridin-3-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 133139383) is (3aR,7aR)-5-(pyridin-3-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3aR,7aR)-5-(pyridin-3-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3aR,7aR)-5-(pyridin-3-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is c1ccc(CN2CC[C@H]3OC(COCc4cccnc4)CC[C@H]32)nc1.
What is the InChIKey of (3aR,7aR)-5-(pyridin-3-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is RYUXWTXWAILVHM-FXJNCMGBSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-2-10-22-17(5-1)13-23-11-8-20-19(23)7-6-18(25-20)15-24-14-16-4-3-9-21-12-16/h1-5,9-10,12,18-20H,6-8,11,13-15H2/t18?,19-,20-/m1/s1.
What are the key properties of (3aR,7aR)-5-(pyridin-3-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3aR,7aR)-5-(pyridin-3-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 (3aR,7aR)-5-(pyridin-3-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 133139383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).