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

C23H25N3O4 — CID 166633346

IUPACazetidin-1-yl-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(piperidin-1-ylmethyl)-1-benzofuran-3-yl]methanone
SMILESO=C(c1c(-c2ccc(O)cn2)oc2ccc(O)c(CN3CCCCC3)c12)N1CCC1
InChIInChI=1S/C23H25N3O4/c27-15-5-6-17(24-13-15)22-21(23(29)26-11-4-12-26)20-16(14-25-9-2-1-3-10-25)18(28)7-8-19(20)30-22/h5-8,13,27-28H,1-4,9-12,14H2
InChIKeyNHCQGSHLLJLEHP-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.74
Rot. Bonds4

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

azetidin-1-yl-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(piperidin-1-ylmethyl)-1-benzofuran-3-yl]methanone (PubChem CID 166633346) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is azetidin-1-yl-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(piperidin-1-ylmethyl)-1-benzofuran-3-yl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(piperidin-1-ylmethyl)-1-benzofuran-3-yl]methanone
PubChem CID166633346
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Nameazetidin-1-yl-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(piperidin-1-ylmethyl)-1-benzofuran-3-yl]methanone
SMILESO=C(c1c(-c2ccc(O)cn2)oc2ccc(O)c(CN3CCCCC3)c12)N1CCC1
InChIInChI=1S/C23H25N3O4/c27-15-5-6-17(24-13-15)22-21(23(29)26-11-4-12-26)20-16(14-25-9-2-1-3-10-25)18(28)7-8-19(20)30-22/h5-8,13,27-28H,1-4,9-12,14H2
InChIKeyNHCQGSHLLJLEHP-UHFFFAOYSA-N
XLogP3.74
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze azetidin-1-yl-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(piperidin-1-ylmethyl)-1-benzofuran-3-yl]methanone with MolForge

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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-(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
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-(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
N-(3,3-difluoropiperidin-4-yl)-2-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]methoxy]-1-benzofuran-3-carboxamide
CID 163379946

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(piperidin-1-ylmethyl)-1-benzofuran-3-yl]methanone?
The IUPAC name of azetidin-1-yl-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(piperidin-1-ylmethyl)-1-benzofuran-3-yl]methanone (CID 166633346) is azetidin-1-yl-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(piperidin-1-ylmethyl)-1-benzofuran-3-yl]methanone.
What is the SMILES notation for azetidin-1-yl-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(piperidin-1-ylmethyl)-1-benzofuran-3-yl]methanone?
The canonical SMILES for azetidin-1-yl-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(piperidin-1-ylmethyl)-1-benzofuran-3-yl]methanone is O=C(c1c(-c2ccc(O)cn2)oc2ccc(O)c(CN3CCCCC3)c12)N1CCC1.
What is the InChIKey of azetidin-1-yl-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(piperidin-1-ylmethyl)-1-benzofuran-3-yl]methanone?
The InChIKey is NHCQGSHLLJLEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c27-15-5-6-17(24-13-15)22-21(23(29)26-11-4-12-26)20-16(14-25-9-2-1-3-10-25)18(28)7-8-19(20)30-22/h5-8,13,27-28H,1-4,9-12,14H2.
What are the key properties of azetidin-1-yl-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(piperidin-1-ylmethyl)-1-benzofuran-3-yl]methanone?
azetidin-1-yl-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(piperidin-1-ylmethyl)-1-benzofuran-3-yl]methanone has a molecular weight of 407.47 g/mol, XLogP of 3.74, 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-(piperidin-1-ylmethyl)-1-benzofuran-3-yl]methanone is sourced from PubChem (CID 166633346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).