4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6-ethylchromen-2-one

C18H24NO3+ — CID 7198590

IUPAC4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6-ethylchromen-2-one
SMILESCCc1ccc2oc(=O)cc(C[NH+]3C[C@H](C)O[C@@H](C)C3)c2c1
InChIInChI=1S/C18H23NO3/c1-4-14-5-6-17-16(7-14)15(8-18(20)22-17)11-19-9-12(2)21-13(3)10-19/h5-8,12-13H,4,9-11H2,1-3H3/p+1/t12-,13-/m0/s1
InChIKeyIGGPMVDPVDEGHY-STQMWFEESA-O
MW302.39 g/mol
LogP1.55
Rot. Bonds3

About 4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6-ethylchromen-2-one

4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6-ethylchromen-2-one (PubChem CID 7198590) has the molecular formula C18H24NO3+ and a molecular weight of 302.39 g/mol. Its IUPAC name is 4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6-ethylchromen-2-one.

Molecular Properties

Compound Name4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6-ethylchromen-2-one
PubChem CID7198590
Molecular FormulaC18H24NO3+
Molecular Weight302.39 g/mol
Exact Mass302.18
IUPAC Name4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6-ethylchromen-2-one
SMILESCCc1ccc2oc(=O)cc(C[NH+]3C[C@H](C)O[C@@H](C)C3)c2c1
InChIInChI=1S/C18H23NO3/c1-4-14-5-6-17-16(7-14)15(8-18(20)22-17)11-19-9-12(2)21-13(3)10-19/h5-8,12-13H,4,9-11H2,1-3H3/p+1/t12-,13-/m0/s1
InChIKeyIGGPMVDPVDEGHY-STQMWFEESA-O
XLogP1.55
TPSA43.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-ethylchromen-2-one
CID 2101655
4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one
CID 7530127
4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-ethylchromen-2-one
CID 7198589
4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6,8-dimethylchromen-2-one
CID 7198582
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-4-[[ethyl(2-hydroxyethyl)amino]methyl]chromen-2-one
CID 7198680
7-ethyl-4-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]chromen-2-one
CID 9436273
6-ethyl-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]chromen-2-one
CID 665648
4-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
CID 8904752
2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46367769
4-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethylchromen-2-one
CID 3448856
6-ethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one
CID 92878461

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6-ethylchromen-2-one?
The IUPAC name of 4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6-ethylchromen-2-one (CID 7198590) is 4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6-ethylchromen-2-one.
What is the SMILES notation for 4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6-ethylchromen-2-one?
The canonical SMILES for 4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6-ethylchromen-2-one is CCc1ccc2oc(=O)cc(C[NH+]3C[C@H](C)O[C@@H](C)C3)c2c1.
What is the InChIKey of 4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6-ethylchromen-2-one?
The InChIKey is IGGPMVDPVDEGHY-STQMWFEESA-O. The full InChI is InChI=1S/C18H23NO3/c1-4-14-5-6-17-16(7-14)15(8-18(20)22-17)11-19-9-12(2)21-13(3)10-19/h5-8,12-13H,4,9-11H2,1-3H3/p+1/t12-,13-/m0/s1.
What are the key properties of 4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6-ethylchromen-2-one?
4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6-ethylchromen-2-one has a molecular weight of 302.39 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6-ethylchromen-2-one is sourced from PubChem (CID 7198590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).