5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(1-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-carboxamide

C23H24N2O5 — CID 166626484

IUPAC5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(1-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CCC4(CCO4)C3)c12
InChIInChI=1S/C23H24N2O5/c1-24-22(28)20-19-16(12-25-10-8-23(13-25)9-11-29-23)17(27)6-7-18(19)30-21(20)14-2-4-15(26)5-3-14/h2-7,26-27H,8-13H2,1H3,(H,24,28)
InChIKeyJXTVXDHMPAEJFF-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.24
Rot. Bonds4

About 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(1-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-carboxamide

5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(1-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-carboxamide (PubChem CID 166626484) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(1-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(1-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-carboxamide
PubChem CID166626484
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(1-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CCC4(CCO4)C3)c12
InChIInChI=1S/C23H24N2O5/c1-24-22(28)20-19-16(12-25-10-8-23(13-25)9-11-29-23)17(27)6-7-18(19)30-21(20)14-2-4-15(26)5-3-14/h2-7,26-27H,8-13H2,1H3,(H,24,28)
InChIKeyJXTVXDHMPAEJFF-UHFFFAOYSA-N
XLogP3.24
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.24
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-(1-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-carboxamide?
The IUPAC name of 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(1-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-carboxamide (CID 166626484) is 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(1-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(1-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(1-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CCC4(CCO4)C3)c12.
What is the InChIKey of 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(1-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-carboxamide?
The InChIKey is JXTVXDHMPAEJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-24-22(28)20-19-16(12-25-10-8-23(13-25)9-11-29-23)17(27)6-7-18(19)30-21(20)14-2-4-15(26)5-3-14/h2-7,26-27H,8-13H2,1H3,(H,24,28).
What are the key properties of 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(1-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-carboxamide?
5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(1-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-carboxamide has a molecular weight of 408.45 g/mol, XLogP of 3.24, 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-(1-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 166626484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).