methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate

C22H24N2O6 — CID 46904236

IUPACmethyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@@H](CO)O1
InChIInChI=1S/C22H24N2O6/c1-28-21(27)11-15-10-17-16-9-14(24-20(26)8-13-4-6-23-7-5-13)2-3-18(16)30-22(17)19(12-25)29-15/h2-7,9,15,17,19,22,25H,8,10-12H2,1H3,(H,24,26)/t15-,17+,19-,22-/m1/s1
InChIKeyWSHDHBDWIVSZGZ-MDDDDHJVSA-N
MW412.44 g/mol
LogP1.82
Rot. Bonds6

About methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate

methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate (PubChem CID 46904236) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate
PubChem CID46904236
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Namemethyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@@H](CO)O1
InChIInChI=1S/C22H24N2O6/c1-28-21(27)11-15-10-17-16-9-14(24-20(26)8-13-4-6-23-7-5-13)2-3-18(16)30-22(17)19(12-25)29-15/h2-7,9,15,17,19,22,25H,8,10-12H2,1H3,(H,24,26)/t15-,17+,19-,22-/m1/s1
InChIKeyWSHDHBDWIVSZGZ-MDDDDHJVSA-N
XLogP1.82
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate (CID 46904236) is methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate is COC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@@H](CO)O1.
What is the InChIKey of methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate?
The InChIKey is WSHDHBDWIVSZGZ-MDDDDHJVSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-28-21(27)11-15-10-17-16-9-14(24-20(26)8-13-4-6-23-7-5-13)2-3-18(16)30-22(17)19(12-25)29-15/h2-7,9,15,17,19,22,25H,8,10-12H2,1H3,(H,24,26)/t15-,17+,19-,22-/m1/s1.
What are the key properties of methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate?
methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate has a molecular weight of 412.44 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate is sourced from PubChem (CID 46904236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).