(4aR,8aS)-6-(pyridin-2-ylmethyl)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine

C20H25N3O2 — CID 97363947

IUPAC(4aR,8aS)-6-(pyridin-2-ylmethyl)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESc1ccc(CN2CC[C@@H]3OCCC[C@]3(COc3cccnc3)C2)nc1
InChIInChI=1S/C20H25N3O2/c1-2-10-22-17(5-1)14-23-11-7-19-20(15-23,8-4-12-24-19)16-25-18-6-3-9-21-13-18/h1-3,5-6,9-10,13,19H,4,7-8,11-12,14-16H2/t19-,20+/m0/s1
InChIKeyLKBXVLXHHFAEFN-VQTJNVASSA-N
MW339.44 g/mol
LogP2.93
Rot. Bonds5

About (4aR,8aS)-6-(pyridin-2-ylmethyl)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine

(4aR,8aS)-6-(pyridin-2-ylmethyl)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (PubChem CID 97363947) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (4aR,8aS)-6-(pyridin-2-ylmethyl)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.

Molecular Properties

Compound Name(4aR,8aS)-6-(pyridin-2-ylmethyl)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
PubChem CID97363947
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name(4aR,8aS)-6-(pyridin-2-ylmethyl)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESc1ccc(CN2CC[C@@H]3OCCC[C@]3(COc3cccnc3)C2)nc1
InChIInChI=1S/C20H25N3O2/c1-2-10-22-17(5-1)14-23-11-7-19-20(15-23,8-4-12-24-19)16-25-18-6-3-9-21-13-18/h1-3,5-6,9-10,13,19H,4,7-8,11-12,14-16H2/t19-,20+/m0/s1
InChIKeyLKBXVLXHHFAEFN-VQTJNVASSA-N
XLogP2.93
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,8aS)-6-(pyridin-2-ylmethyl)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine with MolForge

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Related Compounds

6-(pyridin-2-ylmethyl)-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131641451
(4aR,8aR)-4a-[(3-fluoro-2-pyridinyl)oxymethyl]-6-(pyridin-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97364374
6-methyl-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131661729
(4aS,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 124813720
6-(pyridin-3-ylmethyl)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 155849634
(4aR,8aR)-6-(5-fluoropyrimidin-2-yl)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97363954
(4aS,8aR)-6-(pyridin-4-ylmethyl)-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 124520313
4a-(methoxymethyl)-6-(pyridin-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131646148
(3aS,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
CID 97485586
6-(furan-2-ylmethyl)-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131651459
(4aS,8aS)-6-(furan-2-ylmethyl)-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97364152
(4aS,8aS)-4a-(pyridin-2-ylmethoxymethyl)-6-(thiophen-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97364156

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-(pyridin-2-ylmethyl)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The IUPAC name of (4aR,8aS)-6-(pyridin-2-ylmethyl)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (CID 97363947) is (4aR,8aS)-6-(pyridin-2-ylmethyl)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.
What is the SMILES notation for (4aR,8aS)-6-(pyridin-2-ylmethyl)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The canonical SMILES for (4aR,8aS)-6-(pyridin-2-ylmethyl)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is c1ccc(CN2CC[C@@H]3OCCC[C@]3(COc3cccnc3)C2)nc1.
What is the InChIKey of (4aR,8aS)-6-(pyridin-2-ylmethyl)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The InChIKey is LKBXVLXHHFAEFN-VQTJNVASSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-2-10-22-17(5-1)14-23-11-7-19-20(15-23,8-4-12-24-19)16-25-18-6-3-9-21-13-18/h1-3,5-6,9-10,13,19H,4,7-8,11-12,14-16H2/t19-,20+/m0/s1.
What are the key properties of (4aR,8aS)-6-(pyridin-2-ylmethyl)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
(4aR,8aS)-6-(pyridin-2-ylmethyl)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine has a molecular weight of 339.44 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-(pyridin-2-ylmethyl)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is sourced from PubChem (CID 97363947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).