(4aS,8aS)-6-[(3-pyridin-3-ylphenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine

C20H24N2O — CID 129378896

IUPAC(4aS,8aS)-6-[(3-pyridin-3-ylphenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
SMILESc1cncc(-c2cccc(CN3CC[C@@H]4OCCC[C@H]4C3)c2)c1
InChIInChI=1S/C20H24N2O/c1-4-16(12-17(5-1)18-6-2-9-21-13-18)14-22-10-8-20-19(15-22)7-3-11-23-20/h1-2,4-6,9,12-13,19-20H,3,7-8,10-11,14-15H2/t19-,20-/m0/s1
InChIKeyFWHWKMMKKANTJE-PMACEKPBSA-N
MW308.43 g/mol
LogP3.75
Rot. Bonds3

About (4aS,8aS)-6-[(3-pyridin-3-ylphenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine

(4aS,8aS)-6-[(3-pyridin-3-ylphenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine (PubChem CID 129378896) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is (4aS,8aS)-6-[(3-pyridin-3-ylphenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine.

Molecular Properties

Compound Name(4aS,8aS)-6-[(3-pyridin-3-ylphenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
PubChem CID129378896
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC Name(4aS,8aS)-6-[(3-pyridin-3-ylphenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
SMILESc1cncc(-c2cccc(CN3CC[C@@H]4OCCC[C@H]4C3)c2)c1
InChIInChI=1S/C20H24N2O/c1-4-16(12-17(5-1)18-6-2-9-21-13-18)14-22-10-8-20-19(15-22)7-3-11-23-20/h1-2,4-6,9,12-13,19-20H,3,7-8,10-11,14-15H2/t19-,20-/m0/s1
InChIKeyFWHWKMMKKANTJE-PMACEKPBSA-N
XLogP3.75
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4aR,8aR)-6-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 97159786
4-(oxolan-2-yl)-1-[[3-[[4-(oxolan-2-yl)piperidin-1-yl]methyl]phenyl]methyl]piperidine
CID 166231686
(5aR,9aS)-4-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 97403395
(5aS,9aR)-8-(pyridin-2-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 124912085
3-[[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]pyridine
CID 91916522
(5aS,9aR)-8-(3-fluorophenyl)-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 124783368
(5aS,9aR)-8-cyclopropylsulfonyl-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 124779495
5-[(3S)-1-benzylpyrrolidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 95849653
1-[(3-pyridin-3-ylphenyl)methyl]-3-(triazol-1-ylmethyl)piperidin-3-ol
CID 154756737
1-[(1-methylimidazol-2-yl)methyl]-4-[(3-pyridin-3-ylphenyl)methyl]piperazine
CID 75470884
(1R,6R)-3-benzyl-7-oxa-3-azabicyclo[4.2.0]octane
CID 71244864
methyl 4-[[(3S,5R)-3,5-dimethyl-4-[(3-pyridin-3-ylphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 118367287

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-6-[(3-pyridin-3-ylphenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
The IUPAC name of (4aS,8aS)-6-[(3-pyridin-3-ylphenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine (CID 129378896) is (4aS,8aS)-6-[(3-pyridin-3-ylphenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine.
What is the SMILES notation for (4aS,8aS)-6-[(3-pyridin-3-ylphenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
The canonical SMILES for (4aS,8aS)-6-[(3-pyridin-3-ylphenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine is c1cncc(-c2cccc(CN3CC[C@@H]4OCCC[C@H]4C3)c2)c1.
What is the InChIKey of (4aS,8aS)-6-[(3-pyridin-3-ylphenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
The InChIKey is FWHWKMMKKANTJE-PMACEKPBSA-N. The full InChI is InChI=1S/C20H24N2O/c1-4-16(12-17(5-1)18-6-2-9-21-13-18)14-22-10-8-20-19(15-22)7-3-11-23-20/h1-2,4-6,9,12-13,19-20H,3,7-8,10-11,14-15H2/t19-,20-/m0/s1.
What are the key properties of (4aS,8aS)-6-[(3-pyridin-3-ylphenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
(4aS,8aS)-6-[(3-pyridin-3-ylphenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine has a molecular weight of 308.43 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-6-[(3-pyridin-3-ylphenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine is sourced from PubChem (CID 129378896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).