1-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-yl]ethanone

C22H22N2O5 — CID 166627991

IUPAC1-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-yl]ethanone
SMILESCC(=O)c1c(-c2ccc(O)cn2)oc2ccc(O)c(CN3CCC4(COC4)C3)c12
InChIInChI=1S/C22H22N2O5/c1-13(25)19-20-15(9-24-7-6-22(10-24)11-28-12-22)17(27)4-5-18(20)29-21(19)16-3-2-14(26)8-23-16/h2-5,8,26-27H,6-7,9-12H2,1H3
InChIKeyGCEZJFQSHKFMSA-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.33
Rot. Bonds4

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

1-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-yl]ethanone (PubChem CID 166627991) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 1-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-yl]ethanone
PubChem CID166627991
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name1-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-yl]ethanone
SMILESCC(=O)c1c(-c2ccc(O)cn2)oc2ccc(O)c(CN3CCC4(COC4)C3)c12
InChIInChI=1S/C22H22N2O5/c1-13(25)19-20-15(9-24-7-6-22(10-24)11-28-12-22)17(27)4-5-18(20)29-21(19)16-3-2-14(26)8-23-16/h2-5,8,26-27H,6-7,9-12H2,1H3
InChIKeyGCEZJFQSHKFMSA-UHFFFAOYSA-N
XLogP3.33
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5-hydroxy-2-methyl-4-[(morpholin-4-yl)(pyridin-4-yl)methyl]naphtho[1,2-b]furan-3-carboxylate
CID 3000201
Ethyl 5-hydroxy-2-methyl-4-[(morpholin-4-yl)(pyridin-3-yl)methyl]naphtho[1,2-b]furan-3-carboxylate
CID 3313092
1-[4-(Azetidin-1-ylmethyl)-5-hydroxy-2-(5-hydroxy-2-pyridinyl)-1-benzofuran-3-yl]ethanone
CID 166626960
(3-Fluoroazetidin-1-yl)-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(piperidin-1-ylmethyl)-1-benzofuran-3-yl]methanone
CID 166627310
1-[5-Hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]ethanone
CID 166628545
Azetidin-1-yl-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]methanone
CID 166629076
1-[4-(Azetidin-1-ylmethyl)-5-hydroxy-2-(5-hydroxy-4-methyl-2-pyridinyl)-1-benzofuran-3-yl]ethanone
CID 166631230
5-hydroxy-2-(1H-indol-5-yl)-N-methyl-4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-carboxamide
CID 166632374
Azetidin-1-yl-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(piperidin-1-ylmethyl)-1-benzofuran-3-yl]methanone
CID 166633346
5-hydroxy-2-(5-hydroxy-2-pyridinyl)-N-methyl-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-carboxamide
CID 166633462
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
2-(7,7-Dimethyl-8,9-dihydrofuro[3,2-f]chromen-2-yl)pyridine
CID 44569049

Frequently Asked Questions

What is the IUPAC name of 1-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-yl]ethanone?
The IUPAC name of 1-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-yl]ethanone (CID 166627991) is 1-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-yl]ethanone.
What is the SMILES notation for 1-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-yl]ethanone?
The canonical SMILES for 1-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-yl]ethanone is CC(=O)c1c(-c2ccc(O)cn2)oc2ccc(O)c(CN3CCC4(COC4)C3)c12.
What is the InChIKey of 1-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-yl]ethanone?
The InChIKey is GCEZJFQSHKFMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-13(25)19-20-15(9-24-7-6-22(10-24)11-28-12-22)17(27)4-5-18(20)29-21(19)16-3-2-14(26)8-23-16/h2-5,8,26-27H,6-7,9-12H2,1H3.
What are the key properties of 1-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-yl]ethanone?
1-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-yl]ethanone has a molecular weight of 394.43 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-yl]ethanone is sourced from PubChem (CID 166627991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).