3-benzyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one

C23H26NO3+ — CID 7574521

IUPAC3-benzyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2c(C[NH+]3CCCCC3)c(O)ccc12
InChIInChI=1S/C23H25NO3/c1-16-18-10-11-21(25)20(15-24-12-6-3-7-13-24)22(18)27-23(26)19(16)14-17-8-4-2-5-9-17/h2,4-5,8-11,25H,3,6-7,12-15H2,1H3/p+1
InChIKeyVAPSGZKOSAPCOY-UHFFFAOYSA-O
MW364.47 g/mol
LogP2.97
Rot. Bonds4

About 3-benzyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one

3-benzyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one (PubChem CID 7574521) has the molecular formula C23H26NO3+ and a molecular weight of 364.47 g/mol. Its IUPAC name is 3-benzyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one.

Molecular Properties

Compound Name3-benzyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
PubChem CID7574521
Molecular FormulaC23H26NO3+
Molecular Weight364.47 g/mol
Exact Mass364.19
IUPAC Name3-benzyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2c(C[NH+]3CCCCC3)c(O)ccc12
InChIInChI=1S/C23H25NO3/c1-16-18-10-11-21(25)20(15-24-12-6-3-7-13-24)22(18)27-23(26)19(16)14-17-8-4-2-5-9-17/h2,4-5,8-11,25H,3,6-7,12-15H2,1H3/p+1
InChIKeyVAPSGZKOSAPCOY-UHFFFAOYSA-O
XLogP2.97
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one?
The IUPAC name of 3-benzyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one (CID 7574521) is 3-benzyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one.
What is the SMILES notation for 3-benzyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one?
The canonical SMILES for 3-benzyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one is Cc1c(Cc2ccccc2)c(=O)oc2c(C[NH+]3CCCCC3)c(O)ccc12.
What is the InChIKey of 3-benzyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one?
The InChIKey is VAPSGZKOSAPCOY-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25NO3/c1-16-18-10-11-21(25)20(15-24-12-6-3-7-13-24)22(18)27-23(26)19(16)14-17-8-4-2-5-9-17/h2,4-5,8-11,25H,3,6-7,12-15H2,1H3/p+1.
What are the key properties of 3-benzyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one?
3-benzyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one has a molecular weight of 364.47 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one is sourced from PubChem (CID 7574521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).