2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone

C23H33N2O3+ — CID 9248894

IUPAC2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOc1ccc(CCn2c(C)cc(C(=O)C[NH+]3C[C@H](C)O[C@@H](C)C3)c2C)cc1
InChIInChI=1S/C23H32N2O3/c1-16-12-22(23(26)15-24-13-17(2)28-18(3)14-24)19(4)25(16)11-10-20-6-8-21(27-5)9-7-20/h6-9,12,17-18H,10-11,13-15H2,1-5H3/p+1/t17-,18-/m0/s1
InChIKeyQJPYJPZMSRTHHF-ROUUACIJSA-O
MW385.53 g/mol
LogP2.23
Rot. Bonds7

About 2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone

2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 9248894) has the molecular formula C23H33N2O3+ and a molecular weight of 385.53 g/mol. Its IUPAC name is 2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID9248894
Molecular FormulaC23H33N2O3+
Molecular Weight385.53 g/mol
Exact Mass385.25
IUPAC Name2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOc1ccc(CCn2c(C)cc(C(=O)C[NH+]3C[C@H](C)O[C@@H](C)C3)c2C)cc1
InChIInChI=1S/C23H32N2O3/c1-16-12-22(23(26)15-24-13-17(2)28-18(3)14-24)19(4)25(16)11-10-20-6-8-21(27-5)9-7-20/h6-9,12,17-18H,10-11,13-15H2,1-5H3/p+1/t17-,18-/m0/s1
InChIKeyQJPYJPZMSRTHHF-ROUUACIJSA-O
XLogP2.23
TPSA44.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone
CID 9130250
1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ium-4-ylethanone
CID 9276085
2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 56527285
1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(2-methylpyridin-1-ium-1-yl)ethanone
CID 8717676
2-(4-chlorophenyl)sulfanyl-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7892267
methyl 4-[3-[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 3263391
[2-(dimethylamino)-2-oxoethyl]-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium
CID 8694845
5,6-dichloro-2-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione
CID 2490696
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 8864329
3-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 7181977
2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7345553
1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethanone
CID 2242951

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone (CID 9248894) is 2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone is COc1ccc(CCn2c(C)cc(C(=O)C[NH+]3C[C@H](C)O[C@@H](C)C3)c2C)cc1.
What is the InChIKey of 2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is QJPYJPZMSRTHHF-ROUUACIJSA-O. The full InChI is InChI=1S/C23H32N2O3/c1-16-12-22(23(26)15-24-13-17(2)28-18(3)14-24)19(4)25(16)11-10-20-6-8-21(27-5)9-7-20/h6-9,12,17-18H,10-11,13-15H2,1-5H3/p+1/t17-,18-/m0/s1.
What are the key properties of 2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 385.53 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 9248894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).