2-[(1S,3S,4aS,9aR)-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 54647667

IUPAC2-[(1S,3S,4aS,9aR)-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-LUFCQUEKSA-N
MW441.48 g/mol
LogP1.37
Rot. Bonds8

About 2-[(1S,3S,4aS,9aR)-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-[(1S,3S,4aS,9aR)-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 54647667) has the molecular formula C23H27N3O6 and a molecular weight of 441.48 g/mol. Its IUPAC name is 2-[(1S,3S,4aS,9aR)-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-[(1S,3S,4aS,9aR)-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 CID54647667
Molecular FormulaC23H27N3O6
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Name2-[(1S,3S,4aS,9aR)-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-LUFCQUEKSA-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-[(1S,3S,4aS,9aR)-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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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S,4aS,9aR)-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-[(1S,3S,4aS,9aR)-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 54647667) is 2-[(1S,3S,4aS,9aR)-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-[(1S,3S,4aS,9aR)-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-[(1S,3S,4aS,9aR)-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-[(1S,3S,4aS,9aR)-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-LUFCQUEKSA-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-[(1S,3S,4aS,9aR)-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-[(1S,3S,4aS,9aR)-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-[(1S,3S,4aS,9aR)-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 54647667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).