(2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one

C22H24N2O3 — CID 29021345

IUPAC(2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
SMILESC[C@@H]1C[C@@H](C)CN(Cc2c(O)ccc3c2O/C(=C\c2ccncc2)C3=O)C1
InChIInChI=1S/C22H24N2O3/c1-14-9-15(2)12-24(11-14)13-18-19(25)4-3-17-21(26)20(27-22(17)18)10-16-5-7-23-8-6-16/h3-8,10,14-15,25H,9,11-13H2,1-2H3/b20-10-/t14-,15-/m1/s1
InChIKeyAZCLLDBMUXTTLW-PZZZEZCFSA-N
MW364.45 g/mol
LogP3.88
Rot. Bonds3

About (2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one

(2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one (PubChem CID 29021345) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is (2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
PubChem CID29021345
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name(2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
SMILESC[C@@H]1C[C@@H](C)CN(Cc2c(O)ccc3c2O/C(=C\c2ccncc2)C3=O)C1
InChIInChI=1S/C22H24N2O3/c1-14-9-15(2)12-24(11-14)13-18-19(25)4-3-17-21(26)20(27-22(17)18)10-16-5-7-23-8-6-16/h3-8,10,14-15,25H,9,11-13H2,1-2H3/b20-10-/t14-,15-/m1/s1
InChIKeyAZCLLDBMUXTTLW-PZZZEZCFSA-N
XLogP3.88
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one?
The IUPAC name of (2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one (CID 29021345) is (2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one?
The canonical SMILES for (2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one is C[C@@H]1C[C@@H](C)CN(Cc2c(O)ccc3c2O/C(=C\c2ccncc2)C3=O)C1.
What is the InChIKey of (2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one?
The InChIKey is AZCLLDBMUXTTLW-PZZZEZCFSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-14-9-15(2)12-24(11-14)13-18-19(25)4-3-17-21(26)20(27-22(17)18)10-16-5-7-23-8-6-16/h3-8,10,14-15,25H,9,11-13H2,1-2H3/b20-10-/t14-,15-/m1/s1.
What are the key properties of (2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one?
(2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one has a molecular weight of 364.45 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one is sourced from PubChem (CID 29021345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).