1-[(4aS,8aR)-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone

C18H26N2O4 — CID 97387531

IUPAC1-[(4aS,8aR)-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@H]2OCCC[C@@]2(COCc2cccnc2)C1
InChIInChI=1S/C18H26N2O4/c1-22-12-17(21)20-8-5-16-18(13-20,6-3-9-24-16)14-23-11-15-4-2-7-19-10-15/h2,4,7,10,16H,3,5-6,8-9,11-14H2,1H3/t16-,18+/m1/s1
InChIKeyCCEPNUFHDZHHDB-AEFFLSMTSA-N
MW334.42 g/mol
LogP1.64
Rot. Bonds6

About 1-[(4aS,8aR)-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone

1-[(4aS,8aR)-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone (PubChem CID 97387531) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-[(4aS,8aR)-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(4aS,8aR)-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone
PubChem CID97387531
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name1-[(4aS,8aR)-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@H]2OCCC[C@@]2(COCc2cccnc2)C1
InChIInChI=1S/C18H26N2O4/c1-22-12-17(21)20-8-5-16-18(13-20,6-3-9-24-16)14-23-11-15-4-2-7-19-10-15/h2,4,7,10,16H,3,5-6,8-9,11-14H2,1H3/t16-,18+/m1/s1
InChIKeyCCEPNUFHDZHHDB-AEFFLSMTSA-N
XLogP1.64
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4aS,8aR)-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone with MolForge

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Related Compounds

1-[(4aR,8aR)-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-cyclopropylethanone
CID 97364069
N,N-dimethyl-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-carboxamide
CID 131643189
[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-3-ylmethanone
CID 131660194
1-[(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone
CID 97379513
1-[(3aS,7aR)-3a-(pyridin-3-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155830244
6-cyclobutyl-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131639418
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
2-[[(4aR,8aS)-6-(pyridin-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylacetamide
CID 97363759
4a-(methoxymethyl)-6-(pyridin-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131646148
[(4aS,8aR)-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone
CID 97364132
1-[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-phenylpropan-1-one
CID 131648583
(4aR,8aR)-6-[(5-methylfuran-2-yl)methyl]-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97364046

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aR)-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone?
The IUPAC name of 1-[(4aS,8aR)-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone (CID 97387531) is 1-[(4aS,8aR)-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(4aS,8aR)-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(4aS,8aR)-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone is COCC(=O)N1CC[C@H]2OCCC[C@@]2(COCc2cccnc2)C1.
What is the InChIKey of 1-[(4aS,8aR)-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone?
The InChIKey is CCEPNUFHDZHHDB-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-22-12-17(21)20-8-5-16-18(13-20,6-3-9-24-16)14-23-11-15-4-2-7-19-10-15/h2,4,7,10,16H,3,5-6,8-9,11-14H2,1H3/t16-,18+/m1/s1.
What are the key properties of 1-[(4aS,8aR)-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone?
1-[(4aS,8aR)-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone has a molecular weight of 334.42 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aR)-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone is sourced from PubChem (CID 97387531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).