5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1-benzofuran-3-carboxamide

C22H22N2O5 — CID 166636157

IUPAC5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CC4(COC4)C3)c12
InChIInChI=1S/C22H22N2O5/c1-23-21(27)19-18-15(8-24-9-22(10-24)11-28-12-22)16(26)6-7-17(18)29-20(19)13-2-4-14(25)5-3-13/h2-7,25-26H,8-12H2,1H3,(H,23,27)
InChIKeyPSZRYKCNJHCNKN-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.70
Rot. Bonds4

About 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1-benzofuran-3-carboxamide

5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1-benzofuran-3-carboxamide (PubChem CID 166636157) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1-benzofuran-3-carboxamide
PubChem CID166636157
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CC4(COC4)C3)c12
InChIInChI=1S/C22H22N2O5/c1-23-21(27)19-18-15(8-24-9-22(10-24)11-28-12-22)16(26)6-7-17(18)29-20(19)13-2-4-14(25)5-3-13/h2-7,25-26H,8-12H2,1H3,(H,23,27)
InChIKeyPSZRYKCNJHCNKN-UHFFFAOYSA-N
XLogP2.70
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1-benzofuran-3-carboxamide?
The IUPAC name of 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1-benzofuran-3-carboxamide (CID 166636157) is 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CC4(COC4)C3)c12.
What is the InChIKey of 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1-benzofuran-3-carboxamide?
The InChIKey is PSZRYKCNJHCNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-23-21(27)19-18-15(8-24-9-22(10-24)11-28-12-22)16(26)6-7-17(18)29-20(19)13-2-4-14(25)5-3-13/h2-7,25-26H,8-12H2,1H3,(H,23,27).
What are the key properties of 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1-benzofuran-3-carboxamide?
5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1-benzofuran-3-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 2.70, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 166636157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).