4-O-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C23H30N2O7 — CID 17395057

IUPAC4-O-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)N(C)CCc2ccc(OC)c(OC)c2)c1C
InChIInChI=1S/C23H30N2O7/c1-7-31-23(28)21-14(2)20(15(3)24-21)22(27)32-13-19(26)25(4)11-10-16-8-9-17(29-5)18(12-16)30-6/h8-9,12,24H,7,10-11,13H2,1-6H3
InChIKeyORWWESBJQOWRHU-UHFFFAOYSA-N
MW446.50 g/mol
LogP2.68
Rot. Bonds10

About 4-O-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

4-O-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 17395057) has the molecular formula C23H30N2O7 and a molecular weight of 446.50 g/mol. Its IUPAC name is 4-O-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID17395057
Molecular FormulaC23H30N2O7
Molecular Weight446.50 g/mol
Exact Mass446.21
IUPAC Name4-O-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)N(C)CCc2ccc(OC)c(OC)c2)c1C
InChIInChI=1S/C23H30N2O7/c1-7-31-23(28)21-14(2)20(15(3)24-21)22(27)32-13-19(26)25(4)11-10-16-8-9-17(29-5)18(12-16)30-6/h8-9,12,24H,7,10-11,13H2,1-6H3
InChIKeyORWWESBJQOWRHU-UHFFFAOYSA-N
XLogP2.68
TPSA107.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-O-ethyl 4-O-[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8576090
4-O-ethyl 2-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634489
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 18193527
4-O-ethyl 2-O-(2-methoxyphenyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 51149667
4-O-ethyl 2-O-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8572668
ethyl 5-[(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8515189
4-O-[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2638962
2-O-ethyl 4-O-[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601280
2-O-ethyl 4-O-[2-(2-methoxyphenyl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16501844
2-O-[(2,5-dimethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8572870
4-O-[2-(diethylamino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601203
2-O-ethyl 4-O-[(4-methoxyphenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16577366

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 17395057) is 4-O-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)N(C)CCc2ccc(OC)c(OC)c2)c1C.
What is the InChIKey of 4-O-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is ORWWESBJQOWRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O7/c1-7-31-23(28)21-14(2)20(15(3)24-21)22(27)32-13-19(26)25(4)11-10-16-8-9-17(29-5)18(12-16)30-6/h8-9,12,24H,7,10-11,13H2,1-6H3.
What are the key properties of 4-O-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
4-O-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 446.50 g/mol, XLogP of 2.68, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 17395057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).