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

C19H22N2O3S — CID 97363997

IUPAC[(4aR,8aS)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CC[C@@H]2OCCC[C@]2(COc2cccnc2)C1
InChIInChI=1S/C19H22N2O3S/c22-18(16-5-2-11-25-16)21-9-6-17-19(13-21,7-3-10-23-17)14-24-15-4-1-8-20-12-15/h1-2,4-5,8,11-12,17H,3,6-7,9-10,13-14H2/t17-,19+/m0/s1
InChIKeyWDDHYTZSSYDDOT-PKOBYXMFSA-N
MW358.46 g/mol
LogP3.23
Rot. Bonds4

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

[(4aR,8aS)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-thiophen-2-ylmethanone (PubChem CID 97363997) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is [(4aR,8aS)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(4aR,8aS)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-thiophen-2-ylmethanone
PubChem CID97363997
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name[(4aR,8aS)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CC[C@@H]2OCCC[C@]2(COc2cccnc2)C1
InChIInChI=1S/C19H22N2O3S/c22-18(16-5-2-11-25-16)21-9-6-17-19(13-21,7-3-10-23-17)14-24-15-4-1-8-20-12-15/h1-2,4-5,8,11-12,17H,3,6-7,9-10,13-14H2/t17-,19+/m0/s1
InChIKeyWDDHYTZSSYDDOT-PKOBYXMFSA-N
XLogP3.23
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

[4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrazin-2-ylmethanone
CID 134074553
[(4aS,8aS)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone
CID 97363960
[(4aR,8aR)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(cyclopenten-1-yl)methanone
CID 97364027
[(4aR,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-thiophen-2-ylmethanone
CID 97379590
[4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-thiophen-2-ylmethanone
CID 131653522
[(3aR,7aS)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(5-methylthiophen-2-yl)methanone
CID 124791193
[(3aS,7aR)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone
CID 97422602
6-methyl-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131661729
[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-3-ylmethanone
CID 131660194
1-[(3aS,7aR)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 155854300
[(3aR,7aS)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 124893689
[4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-4-ylmethanone
CID 131646690

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(4aR,8aS)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-thiophen-2-ylmethanone (CID 97363997) is [(4aR,8aS)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(4aR,8aS)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(4aR,8aS)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CC[C@@H]2OCCC[C@]2(COc2cccnc2)C1.
What is the InChIKey of [(4aR,8aS)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-thiophen-2-ylmethanone?
The InChIKey is WDDHYTZSSYDDOT-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H22N2O3S/c22-18(16-5-2-11-25-16)21-9-6-17-19(13-21,7-3-10-23-17)14-24-15-4-1-8-20-12-15/h1-2,4-5,8,11-12,17H,3,6-7,9-10,13-14H2/t17-,19+/m0/s1.
What are the key properties of [(4aR,8aS)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-thiophen-2-ylmethanone?
[(4aR,8aS)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-thiophen-2-ylmethanone has a molecular weight of 358.46 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 97363997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).