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

C21H22N2O6 — CID 54646038

IUPAC2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid
SMILESO=C(O)C[C@H]1C[C@@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@@H]2[C@@H](CO)O1
InChIInChI=1S/C21H22N2O6/c24-11-18-21-16(9-14(28-18)10-20(26)27)15-8-13(1-2-17(15)29-21)23-19(25)7-12-3-5-22-6-4-12/h1-6,8,14,16,18,21,24H,7,9-11H2,(H,23,25)(H,26,27)/t14-,16-,18-,21+/m1/s1
InChIKeyZIYVXDMGZAADAL-OQBJRAFVSA-N
MW398.42 g/mol
LogP1.73
Rot. Bonds6

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

2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid (PubChem CID 54646038) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid
PubChem CID54646038
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid
SMILESO=C(O)C[C@H]1C[C@@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@@H]2[C@@H](CO)O1
InChIInChI=1S/C21H22N2O6/c24-11-18-21-16(9-14(28-18)10-20(26)27)15-8-13(1-2-17(15)29-21)23-19(25)7-12-3-5-22-6-4-12/h1-6,8,14,16,18,21,24H,7,9-11H2,(H,23,25)(H,26,27)/t14-,16-,18-,21+/m1/s1
InChIKeyZIYVXDMGZAADAL-OQBJRAFVSA-N
XLogP1.73
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid (CID 54646038) is 2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid is O=C(O)C[C@H]1C[C@@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@@H]2[C@@H](CO)O1.
What is the InChIKey of 2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid?
The InChIKey is ZIYVXDMGZAADAL-OQBJRAFVSA-N. The full InChI is InChI=1S/C21H22N2O6/c24-11-18-21-16(9-14(28-18)10-20(26)27)15-8-13(1-2-17(15)29-21)23-19(25)7-12-3-5-22-6-4-12/h1-6,8,14,16,18,21,24H,7,9-11H2,(H,23,25)(H,26,27)/t14-,16-,18-,21+/m1/s1.
What are the key properties of 2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid?
2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid has a molecular weight of 398.42 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid is sourced from PubChem (CID 54646038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).