6-ethyl-7-hydroxy-4-methyl-8-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]chromen-2-one

C22H27N3O3+2 — CID 9280566

IUPAC6-ethyl-7-hydroxy-4-methyl-8-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]chromen-2-one
SMILESCCc1cc2c(C)cc(=O)oc2c(C[NH+]2CCN(c3cc[nH+]cc3)CC2)c1O
InChIInChI=1S/C22H25N3O3/c1-3-16-13-18-15(2)12-20(26)28-22(18)19(21(16)27)14-24-8-10-25(11-9-24)17-4-6-23-7-5-17/h4-7,12-13,27H,3,8-11,14H2,1-2H3/p+2
InChIKeyXEBCUDQSEWHPRY-UHFFFAOYSA-P
MW381.48 g/mol
LogP1.09
Rot. Bonds4

About 6-ethyl-7-hydroxy-4-methyl-8-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]chromen-2-one

6-ethyl-7-hydroxy-4-methyl-8-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]chromen-2-one (PubChem CID 9280566) has the molecular formula C22H27N3O3+2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 6-ethyl-7-hydroxy-4-methyl-8-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]chromen-2-one.

Molecular Properties

Compound Name6-ethyl-7-hydroxy-4-methyl-8-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]chromen-2-one
PubChem CID9280566
Molecular FormulaC22H27N3O3+2
Molecular Weight381.48 g/mol
Exact Mass381.20
IUPAC Name6-ethyl-7-hydroxy-4-methyl-8-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]chromen-2-one
SMILESCCc1cc2c(C)cc(=O)oc2c(C[NH+]2CCN(c3cc[nH+]cc3)CC2)c1O
InChIInChI=1S/C22H25N3O3/c1-3-16-13-18-15(2)12-20(26)28-22(18)19(21(16)27)14-24-8-10-25(11-9-24)17-4-6-23-7-5-17/h4-7,12-13,27H,3,8-11,14H2,1-2H3/p+2
InChIKeyXEBCUDQSEWHPRY-UHFFFAOYSA-P
XLogP1.09
TPSA72.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-ethyl-7-hydroxy-4-methyl-8-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]chromen-2-one with MolForge

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Launch Full Analysis

Related Compounds

6-ethyl-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one bromide
CID 18531146
methyl (2S,4S)-1-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate
CID 11938202
8-amino-6-ethyl-7-hydroxy-4-methylchromen-2-one
CID 71342682
4-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 6953918
8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-4-methylchromen-2-one;2,3-dihydroxybutanedioic acid
CID 18593591
6-ethyl-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde
CID 102598102
6-bromo-1-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]naphthalen-2-ol
CID 9280219
6,7-dimethyl-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]chromen-2-one
CID 7720500
4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate
CID 44666775
6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one
CID 4755245
(4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium
CID 9234514
6-ethyl-4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxochromen-7-olate
CID 44665826

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-7-hydroxy-4-methyl-8-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]chromen-2-one?
The IUPAC name of 6-ethyl-7-hydroxy-4-methyl-8-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]chromen-2-one (CID 9280566) is 6-ethyl-7-hydroxy-4-methyl-8-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]chromen-2-one.
What is the SMILES notation for 6-ethyl-7-hydroxy-4-methyl-8-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]chromen-2-one?
The canonical SMILES for 6-ethyl-7-hydroxy-4-methyl-8-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]chromen-2-one is CCc1cc2c(C)cc(=O)oc2c(C[NH+]2CCN(c3cc[nH+]cc3)CC2)c1O.
What is the InChIKey of 6-ethyl-7-hydroxy-4-methyl-8-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]chromen-2-one?
The InChIKey is XEBCUDQSEWHPRY-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H25N3O3/c1-3-16-13-18-15(2)12-20(26)28-22(18)19(21(16)27)14-24-8-10-25(11-9-24)17-4-6-23-7-5-17/h4-7,12-13,27H,3,8-11,14H2,1-2H3/p+2.
What are the key properties of 6-ethyl-7-hydroxy-4-methyl-8-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]chromen-2-one?
6-ethyl-7-hydroxy-4-methyl-8-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]chromen-2-one has a molecular weight of 381.48 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 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-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]chromen-2-one is sourced from PubChem (CID 9280566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).