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

C22H23N3O5 — CID 166633816

IUPAC5-hydroxy-2-(5-hydroxy-2-pyridinyl)-N-methyl-4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(O)cn2)oc2ccc(O)c(CN3CCC4(COC4)C3)c12
InChIInChI=1S/C22H23N3O5/c1-23-21(28)19-18-14(9-25-7-6-22(10-25)11-29-12-22)16(27)4-5-17(18)30-20(19)15-3-2-13(26)8-24-15/h2-5,8,26-27H,6-7,9-12H2,1H3,(H,23,28)
InChIKeyYZFWRYXYQLVQAJ-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.49
Rot. Bonds4

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

5-hydroxy-2-(5-hydroxy-2-pyridinyl)-N-methyl-4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-carboxamide (PubChem CID 166633816) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 5-hydroxy-2-(5-hydroxy-2-pyridinyl)-N-methyl-4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-hydroxy-2-(5-hydroxy-2-pyridinyl)-N-methyl-4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-carboxamide
PubChem CID166633816
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name5-hydroxy-2-(5-hydroxy-2-pyridinyl)-N-methyl-4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(O)cn2)oc2ccc(O)c(CN3CCC4(COC4)C3)c12
InChIInChI=1S/C22H23N3O5/c1-23-21(28)19-18-14(9-25-7-6-22(10-25)11-29-12-22)16(27)4-5-17(18)30-20(19)15-3-2-13(26)8-24-15/h2-5,8,26-27H,6-7,9-12H2,1H3,(H,23,28)
InChIKeyYZFWRYXYQLVQAJ-UHFFFAOYSA-N
XLogP2.49
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(5-hydroxy-2-pyridinyl)-N-methyl-4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-carboxamide?
The IUPAC name of 5-hydroxy-2-(5-hydroxy-2-pyridinyl)-N-methyl-4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-carboxamide (CID 166633816) is 5-hydroxy-2-(5-hydroxy-2-pyridinyl)-N-methyl-4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-hydroxy-2-(5-hydroxy-2-pyridinyl)-N-methyl-4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-hydroxy-2-(5-hydroxy-2-pyridinyl)-N-methyl-4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(O)cn2)oc2ccc(O)c(CN3CCC4(COC4)C3)c12.
What is the InChIKey of 5-hydroxy-2-(5-hydroxy-2-pyridinyl)-N-methyl-4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-carboxamide?
The InChIKey is YZFWRYXYQLVQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-23-21(28)19-18-14(9-25-7-6-22(10-25)11-29-12-22)16(27)4-5-17(18)30-20(19)15-3-2-13(26)8-24-15/h2-5,8,26-27H,6-7,9-12H2,1H3,(H,23,28).
What are the key properties of 5-hydroxy-2-(5-hydroxy-2-pyridinyl)-N-methyl-4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-carboxamide?
5-hydroxy-2-(5-hydroxy-2-pyridinyl)-N-methyl-4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-carboxamide has a molecular weight of 409.44 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(5-hydroxy-2-pyridinyl)-N-methyl-4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 166633816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).