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

C20H26N2O2S — CID 131651583

IUPAC4a-(pyridin-4-ylmethoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESc1cc(COCC23CCCOC2CCN(Cc2ccsc2)C3)ccn1
InChIInChI=1S/C20H26N2O2S/c1-6-20(16-23-13-17-2-7-21-8-3-17)15-22(9-4-19(20)24-10-1)12-18-5-11-25-14-18/h2-3,5,7-8,11,14,19H,1,4,6,9-10,12-13,15-16H2
InChIKeyZUGYZQHBLMXGKS-UHFFFAOYSA-N
MW358.51 g/mol
LogP3.73
Rot. Bonds6

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

4a-(pyridin-4-ylmethoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (PubChem CID 131651583) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 4a-(pyridin-4-ylmethoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.

Molecular Properties

Compound Name4a-(pyridin-4-ylmethoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
PubChem CID131651583
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name4a-(pyridin-4-ylmethoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESc1cc(COCC23CCCOC2CCN(Cc2ccsc2)C3)ccn1
InChIInChI=1S/C20H26N2O2S/c1-6-20(16-23-13-17-2-7-21-8-3-17)15-22(9-4-19(20)24-10-1)12-18-5-11-25-14-18/h2-3,5,7-8,11,14,19H,1,4,6,9-10,12-13,15-16H2
InChIKeyZUGYZQHBLMXGKS-UHFFFAOYSA-N
XLogP3.73
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(4aR,8aS)-4a-(prop-2-enoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97379622
6-[(1-methylpyrazol-4-yl)methyl]-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131645023
(4aS,8aR)-6-(cyclopropylmethyl)-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97364138
6-[(5-methyl-1,2-oxazol-3-yl)methyl]-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131647813
4a-(cyclopropylmethoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 155850027
(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
(3aS,7aR)-3a-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155842967
(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
1-[(4aS,8aR)-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(dimethylamino)ethanone
CID 97364144
6-(furan-2-ylmethyl)-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 134074559
(3aS,7aR)-3a-(pyridin-4-ylmethoxymethyl)-5-(pyridin-3-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 171697129
4a-(methoxymethyl)-6-(pyridin-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131646148

Frequently Asked Questions

What is the IUPAC name of 4a-(pyridin-4-ylmethoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The IUPAC name of 4a-(pyridin-4-ylmethoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (CID 131651583) is 4a-(pyridin-4-ylmethoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.
What is the SMILES notation for 4a-(pyridin-4-ylmethoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The canonical SMILES for 4a-(pyridin-4-ylmethoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is c1cc(COCC23CCCOC2CCN(Cc2ccsc2)C3)ccn1.
What is the InChIKey of 4a-(pyridin-4-ylmethoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The InChIKey is ZUGYZQHBLMXGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-6-20(16-23-13-17-2-7-21-8-3-17)15-22(9-4-19(20)24-10-1)12-18-5-11-25-14-18/h2-3,5,7-8,11,14,19H,1,4,6,9-10,12-13,15-16H2.
What are the key properties of 4a-(pyridin-4-ylmethoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
4a-(pyridin-4-ylmethoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine has a molecular weight of 358.51 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-(pyridin-4-ylmethoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is sourced from PubChem (CID 131651583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).