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

C22H28N2O3 — CID 97379789

IUPAC(4aR,8aR)-6-[(4-methoxyphenyl)methyl]-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESCOc1ccc(CN2CC[C@H]3OCCC[C@]3(COc3ccccn3)C2)cc1
InChIInChI=1S/C22H28N2O3/c1-25-19-8-6-18(7-9-19)15-24-13-10-20-22(16-24,11-4-14-26-20)17-27-21-5-2-3-12-23-21/h2-3,5-9,12,20H,4,10-11,13-17H2,1H3/t20-,22-/m1/s1
InChIKeyKDSCUESDDWYUPH-IFMALSPDSA-N
MW368.48 g/mol
LogP3.54
Rot. Bonds6

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

(4aR,8aR)-6-[(4-methoxyphenyl)methyl]-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (PubChem CID 97379789) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (4aR,8aR)-6-[(4-methoxyphenyl)methyl]-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.

Molecular Properties

Compound Name(4aR,8aR)-6-[(4-methoxyphenyl)methyl]-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
PubChem CID97379789
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(4aR,8aR)-6-[(4-methoxyphenyl)methyl]-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESCOc1ccc(CN2CC[C@H]3OCCC[C@]3(COc3ccccn3)C2)cc1
InChIInChI=1S/C22H28N2O3/c1-25-19-8-6-18(7-9-19)15-24-13-10-20-22(16-24,11-4-14-26-20)17-27-21-5-2-3-12-23-21/h2-3,5-9,12,20H,4,10-11,13-17H2,1H3/t20-,22-/m1/s1
InChIKeyKDSCUESDDWYUPH-IFMALSPDSA-N
XLogP3.54
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(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
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)-6-(cyclopropylmethyl)-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97379802
(4aR,8aS)-4a-(pyridin-2-yloxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97364255
4a-(cyclopentylmethoxymethyl)-6-[(4-methoxyphenyl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131648089
(4aR,8aS)-6-[(4-methoxyphenyl)methyl]-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97379626
6-[(5-methyl-1,2-oxazol-3-yl)methyl]-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155835081
6-[(5-methyl-1,2-oxazol-3-yl)methyl]-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 171694354
6-ethylsulfonyl-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131657842
1-[(4aR,8aS)-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]propan-1-one
CID 97364351
(4aS,8aS)-6-cyclopropylsulfonyl-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 124519805
6-cyclopropylsulfonyl-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131657577

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-6-[(4-methoxyphenyl)methyl]-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The IUPAC name of (4aR,8aR)-6-[(4-methoxyphenyl)methyl]-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (CID 97379789) is (4aR,8aR)-6-[(4-methoxyphenyl)methyl]-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.
What is the SMILES notation for (4aR,8aR)-6-[(4-methoxyphenyl)methyl]-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The canonical SMILES for (4aR,8aR)-6-[(4-methoxyphenyl)methyl]-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is COc1ccc(CN2CC[C@H]3OCCC[C@]3(COc3ccccn3)C2)cc1.
What is the InChIKey of (4aR,8aR)-6-[(4-methoxyphenyl)methyl]-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The InChIKey is KDSCUESDDWYUPH-IFMALSPDSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-25-19-8-6-18(7-9-19)15-24-13-10-20-22(16-24,11-4-14-26-20)17-27-21-5-2-3-12-23-21/h2-3,5-9,12,20H,4,10-11,13-17H2,1H3/t20-,22-/m1/s1.
What are the key properties of (4aR,8aR)-6-[(4-methoxyphenyl)methyl]-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
(4aR,8aR)-6-[(4-methoxyphenyl)methyl]-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine has a molecular weight of 368.48 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-6-[(4-methoxyphenyl)methyl]-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is sourced from PubChem (CID 97379789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).