6-ethyl-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one bromide

C19H25BrNO3- — CID 18531146

IUPAC6-ethyl-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one bromide
SMILESCCc1cc2c(C)cc(=O)oc2c(CN2CCC(C)CC2)c1O.[Br-]
InChIInChI=1S/C19H25NO3.BrH/c1-4-14-10-15-13(3)9-17(21)23-19(15)16(18(14)22)11-20-7-5-12(2)6-8-20;/h9-10,12,22H,4-8,11H2,1-3H3;1H/p-1
InChIKeyUEJAGQXNYGVPNP-UHFFFAOYSA-M
MW395.32 g/mol
LogP0.61
Rot. Bonds3

About 6-ethyl-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one bromide

6-ethyl-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one bromide (PubChem CID 18531146) has the molecular formula C19H25BrNO3- and a molecular weight of 395.32 g/mol. Its IUPAC name is 6-ethyl-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one bromide.

Molecular Properties

Compound Name6-ethyl-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one bromide
PubChem CID18531146
Molecular FormulaC19H25BrNO3-
Molecular Weight395.32 g/mol
Exact Mass394.10
IUPAC Name6-ethyl-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one bromide
SMILESCCc1cc2c(C)cc(=O)oc2c(CN2CCC(C)CC2)c1O.[Br-]
InChIInChI=1S/C19H25NO3.BrH/c1-4-14-10-15-13(3)9-17(21)23-19(15)16(18(14)22)11-20-7-5-12(2)6-8-20;/h9-10,12,22H,4-8,11H2,1-3H3;1H/p-1
InChIKeyUEJAGQXNYGVPNP-UHFFFAOYSA-M
XLogP0.61
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-ethyl-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one bromide?
The IUPAC name of 6-ethyl-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one bromide (CID 18531146) is 6-ethyl-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one bromide.
What is the SMILES notation for 6-ethyl-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one bromide?
The canonical SMILES for 6-ethyl-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one bromide is CCc1cc2c(C)cc(=O)oc2c(CN2CCC(C)CC2)c1O.[Br-].
What is the InChIKey of 6-ethyl-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one bromide?
The InChIKey is UEJAGQXNYGVPNP-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H25NO3.BrH/c1-4-14-10-15-13(3)9-17(21)23-19(15)16(18(14)22)11-20-7-5-12(2)6-8-20;/h9-10,12,22H,4-8,11H2,1-3H3;1H/p-1.
What are the key properties of 6-ethyl-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one bromide?
6-ethyl-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one bromide has a molecular weight of 395.32 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one bromide is sourced from PubChem (CID 18531146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).