2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-2-ylmethyl)acetamide

C23H27N3O6 — CID 54647668

IUPAC2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESCOCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCc3ccccn3)O[C@H](CO)[C@H]1O2
InChIInChI=1S/C23H27N3O6/c1-30-13-22(29)26-14-5-6-19-17(8-14)18-9-16(31-20(12-27)23(18)32-19)10-21(28)25-11-15-4-2-3-7-24-15/h2-8,16,18,20,23,27H,9-13H2,1H3,(H,25,28)(H,26,29)/t16-,18+,20+,23-/m0/s1
InChIKeyCLWRRFDHWRUPJJ-MVIJMRCYSA-N
MW441.48 g/mol
LogP1.37
Rot. Bonds8

About 2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-2-ylmethyl)acetamide

2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 54647668) has the molecular formula C23H27N3O6 and a molecular weight of 441.48 g/mol. Its IUPAC name is 2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID54647668
Molecular FormulaC23H27N3O6
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Name2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESCOCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCc3ccccn3)O[C@H](CO)[C@H]1O2
InChIInChI=1S/C23H27N3O6/c1-30-13-22(29)26-14-5-6-19-17(8-14)18-9-16(31-20(12-27)23(18)32-19)10-21(28)25-11-15-4-2-3-7-24-15/h2-8,16,18,20,23,27H,9-13H2,1H3,(H,25,28)(H,26,29)/t16-,18+,20+,23-/m0/s1
InChIKeyCLWRRFDHWRUPJJ-MVIJMRCYSA-N
XLogP1.37
TPSA119.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-2-ylmethyl)acetamide with MolForge

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Related Compounds

(2R,3R,4R,5R)-N,N'-bis[(2S)-2,3-dimethylbutanoyl]-2,3,4-trihydroxy-5-(4-pyridin-2-ylphenoxy)hexanediamide
CID 44398450
N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide
CID 46903344
2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester
CID 46904236
2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide
CID 46903383
2-[(1S,3R,4aR,9aS)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)acetamide
CID 46903381
N-[2-(dimethylamino)ethyl]-4-(2-phenoxyphenyl)-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide
CID 46948595
4-(3-acetamidophenyl)-N-(oxan-4-ylmethyl)-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide
CID 49790533
N-(4-methoxyphenyl)-4-(2-phenoxyphenyl)-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide
CID 49791010
Sodium Channel inhibitor 6
CID 166158894
N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide
CID 46903350
N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide
CID 46903391
2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 46903806

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-2-ylmethyl)acetamide (CID 54647668) is 2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-2-ylmethyl)acetamide is COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCc3ccccn3)O[C@H](CO)[C@H]1O2.
What is the InChIKey of 2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is CLWRRFDHWRUPJJ-MVIJMRCYSA-N. The full InChI is InChI=1S/C23H27N3O6/c1-30-13-22(29)26-14-5-6-19-17(8-14)18-9-16(31-20(12-27)23(18)32-19)10-21(28)25-11-15-4-2-3-7-24-15/h2-8,16,18,20,23,27H,9-13H2,1H3,(H,25,28)(H,26,29)/t16-,18+,20+,23-/m0/s1.
What are the key properties of 2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-2-ylmethyl)acetamide?
2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 441.48 g/mol, XLogP of 1.37, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 54647668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).