azetidin-1-yl-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]methanone

C22H23N3O4 — CID 166629076

IUPACazetidin-1-yl-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]methanone
SMILESO=C(c1c(-c2ccc(O)cn2)oc2ccc(O)c(CN3CCCC3)c12)N1CCC1
InChIInChI=1S/C22H23N3O4/c26-14-4-5-16(23-12-14)21-20(22(28)25-10-3-11-25)19-15(13-24-8-1-2-9-24)17(27)6-7-18(19)29-21/h4-7,12,26-27H,1-3,8-11,13H2
InChIKeyZDVPJLHLIOJWRK-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.35
Rot. Bonds4

About azetidin-1-yl-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]methanone

azetidin-1-yl-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]methanone (PubChem CID 166629076) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is azetidin-1-yl-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]methanone
PubChem CID166629076
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Nameazetidin-1-yl-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]methanone
SMILESO=C(c1c(-c2ccc(O)cn2)oc2ccc(O)c(CN3CCCC3)c12)N1CCC1
InChIInChI=1S/C22H23N3O4/c26-14-4-5-16(23-12-14)21-20(22(28)25-10-3-11-25)19-15(13-24-8-1-2-9-24)17(27)6-7-18(19)29-21/h4-7,12,26-27H,1-3,8-11,13H2
InChIKeyZDVPJLHLIOJWRK-UHFFFAOYSA-N
XLogP3.35
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-yl]ethanone
CID 166627991
1-[5-Hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]ethanone
CID 166628545
1-[4-(Azetidin-1-ylmethyl)-5-hydroxy-2-(5-hydroxy-4-methyl-2-pyridinyl)-1-benzofuran-3-yl]ethanone
CID 166631230
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
N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide
CID 163379985
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-(pyridin-2-ylmethoxy)-1-benzofuran-3-carboxamide
CID 163380046
N-[1-(hydroxymethyl)cyclobutyl]-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide
CID 163380290
N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-5-[(5-fluoro-2-pyridinyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide
CID 163380407

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]methanone?
The IUPAC name of azetidin-1-yl-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]methanone (CID 166629076) is azetidin-1-yl-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]methanone.
What is the SMILES notation for azetidin-1-yl-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]methanone?
The canonical SMILES for azetidin-1-yl-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]methanone is O=C(c1c(-c2ccc(O)cn2)oc2ccc(O)c(CN3CCCC3)c12)N1CCC1.
What is the InChIKey of azetidin-1-yl-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]methanone?
The InChIKey is ZDVPJLHLIOJWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c26-14-4-5-16(23-12-14)21-20(22(28)25-10-3-11-25)19-15(13-24-8-1-2-9-24)17(27)6-7-18(19)29-21/h4-7,12,26-27H,1-3,8-11,13H2.
What are the key properties of azetidin-1-yl-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]methanone?
azetidin-1-yl-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]methanone has a molecular weight of 393.44 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]methanone is sourced from PubChem (CID 166629076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).