[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium

C23H27N2O4+ — CID 9054242

IUPAC[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C[NH+](C)Cc2ccc3cc(OC)ccc3c2)c1C
InChIInChI=1S/C23H26N2O4/c1-14-21(23(27)29-5)15(2)24-22(14)20(26)13-25(3)12-16-6-7-18-11-19(28-4)9-8-17(18)10-16/h6-11,24H,12-13H2,1-5H3/p+1
InChIKeyRMDJOLJHFWRILS-UHFFFAOYSA-O
MW395.48 g/mol
LogP2.48
Rot. Bonds7

About [2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium

[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium (PubChem CID 9054242) has the molecular formula C23H27N2O4+ and a molecular weight of 395.48 g/mol. Its IUPAC name is [2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
PubChem CID9054242
Molecular FormulaC23H27N2O4+
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC Name[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C[NH+](C)Cc2ccc3cc(OC)ccc3c2)c1C
InChIInChI=1S/C23H26N2O4/c1-14-21(23(27)29-5)15(2)24-22(14)20(26)13-25(3)12-16-6-7-18-11-19(28-4)9-8-17(18)10-16/h6-11,24H,12-13H2,1-5H3/p+1
InChIKeyRMDJOLJHFWRILS-UHFFFAOYSA-O
XLogP2.48
TPSA72.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium with MolForge

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Related Compounds

(4-ethylphenyl)methyl-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium
CID 8907689
(2,3-dichlorophenyl)methyl-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium
CID 9039401
2-O-[2-(4-methoxyphenyl)ethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2662743
methyl 5-[2-(4-methoxyphenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51157865
[2-(4-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium
CID 9252971
(6-methoxynaphthalen-2-yl)methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9054021
benzyl-ethyl-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]azanium
CID 8533516
(6-methoxynaphthalen-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9053986
[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9105216
methyl 5-[(2S)-2-(4-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7862020
[2-(5-chloro-2-methylanilino)-2-oxoethyl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
CID 9053942
methyl 5-[2-(4-bromophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 26218062

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium?
The IUPAC name of [2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium (CID 9054242) is [2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium.
What is the SMILES notation for [2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium?
The canonical SMILES for [2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium is COC(=O)c1c(C)[nH]c(C(=O)C[NH+](C)Cc2ccc3cc(OC)ccc3c2)c1C.
What is the InChIKey of [2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium?
The InChIKey is RMDJOLJHFWRILS-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N2O4/c1-14-21(23(27)29-5)15(2)24-22(14)20(26)13-25(3)12-16-6-7-18-11-19(28-4)9-8-17(18)10-16/h6-11,24H,12-13H2,1-5H3/p+1.
What are the key properties of [2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium?
[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium has a molecular weight of 395.48 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium is sourced from PubChem (CID 9054242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).