6-ethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one

C24H33N3O3 — CID 92878461

IUPAC6-ethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one
SMILESCCc1ccc2oc(=O)cc(CN3CCN(CC(=O)N4CCCC[C@@H]4C)CC3)c2c1
InChIInChI=1S/C24H33N3O3/c1-3-19-7-8-22-21(14-19)20(15-24(29)30-22)16-25-10-12-26(13-11-25)17-23(28)27-9-5-4-6-18(27)2/h7-8,14-15,18H,3-6,9-13,16-17H2,1-2H3/t18-/m0/s1
InChIKeyARKLZVJEMCSHBO-SFHVURJKSA-N
MW411.55 g/mol
LogP2.87
Rot. Bonds5

About 6-ethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one

6-ethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one (PubChem CID 92878461) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is 6-ethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name6-ethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one
PubChem CID92878461
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name6-ethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one
SMILESCCc1ccc2oc(=O)cc(CN3CCN(CC(=O)N4CCCC[C@@H]4C)CC3)c2c1
InChIInChI=1S/C24H33N3O3/c1-3-19-7-8-22-21(14-19)20(15-24(29)30-22)16-25-10-12-26(13-11-25)17-23(28)27-9-5-4-6-18(27)2/h7-8,14-15,18H,3-6,9-13,16-17H2,1-2H3/t18-/m0/s1
InChIKeyARKLZVJEMCSHBO-SFHVURJKSA-N
XLogP2.87
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

6,7-dimethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one
CID 36900963
2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46367769
4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-ethylchromen-2-one
CID 7198589
N-(2,6-dimethylphenyl)-2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide
CID 17251293
6-ethyl-4-[[4-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one
CID 17251281
N-(4-acetylphenyl)-2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide
CID 17250994
4-[[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]benzamide
CID 55566365
4-[[(1R,2S,6R,7S)-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]methyl]-6-ethylchromen-2-one;dihydrochloride
CID 172897450
6-ethyl-7-hydroxy-4-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]chromen-2-one
CID 86977980
6-ethyl-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]chromen-2-one
CID 665648
2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 17251306
4-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethylchromen-2-one
CID 3448856

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one?
The IUPAC name of 6-ethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one (CID 92878461) is 6-ethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 6-ethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 6-ethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one is CCc1ccc2oc(=O)cc(CN3CCN(CC(=O)N4CCCC[C@@H]4C)CC3)c2c1.
What is the InChIKey of 6-ethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one?
The InChIKey is ARKLZVJEMCSHBO-SFHVURJKSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-3-19-7-8-22-21(14-19)20(15-24(29)30-22)16-25-10-12-26(13-11-25)17-23(28)27-9-5-4-6-18(27)2/h7-8,14-15,18H,3-6,9-13,16-17H2,1-2H3/t18-/m0/s1.
What are the key properties of 6-ethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one?
6-ethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one has a molecular weight of 411.55 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 92878461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).