[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate

C23H25N3O4 — CID 16524475

IUPAC[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCOc1ccc(CCn2c(C)cc(C(=O)COC(=O)c3cnc(C)cn3)c2C)cc1
InChIInChI=1S/C23H25N3O4/c1-15-12-25-21(13-24-15)23(28)30-14-22(27)20-11-16(2)26(17(20)3)10-9-18-5-7-19(29-4)8-6-18/h5-8,11-13H,9-10,14H2,1-4H3
InChIKeySIJSZXCHRKELDR-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.49
Rot. Bonds8

About [2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate

[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate (PubChem CID 16524475) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is [2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
PubChem CID16524475
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCOc1ccc(CCn2c(C)cc(C(=O)COC(=O)c3cnc(C)cn3)c2C)cc1
InChIInChI=1S/C23H25N3O4/c1-15-12-25-21(13-24-15)23(28)30-14-22(27)20-11-16(2)26(17(20)3)10-9-18-5-7-19(29-4)8-6-18/h5-8,11-13H,9-10,14H2,1-4H3
InChIKeySIJSZXCHRKELDR-UHFFFAOYSA-N
XLogP3.49
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 24980297
[2-[(4-Methoxyphenyl)methylamino]-2-oxoethyl] pyridine-2-carboxylate
CID 2112149
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-methylpyrazine-2-carboxylate
CID 2540926
[2-[1-(4-Bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate
CID 2653815
[2-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 4393712
[2-[1-[2-(4-Methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate
CID 7985581
Methyl 6-(2-(3-(4-phenoxyphenyl)propanoyl)oxazol-5-yl)pyridine-3-carboxylate
CID 24800000
2-Ethoxy-3-pyridinecarboxylic acid [2-[1-(2-furanylmethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester
CID 2113123
[2-[1-[2-(4-Fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate
CID 2408194
4-Pyridinecarboxylic acid [2-[1-(2-furanylmethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester
CID 2429802
[1-[(4-Methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 2999784
2-quinoxalinecarboxylic acid [2-[(4-methoxyphenyl)methyl]-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxo-7-isoquinolinyl] ester
CID 16745601

Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The IUPAC name of [2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate (CID 16524475) is [2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate is COc1ccc(CCn2c(C)cc(C(=O)COC(=O)c3cnc(C)cn3)c2C)cc1.
What is the InChIKey of [2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The InChIKey is SIJSZXCHRKELDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-15-12-25-21(13-24-15)23(28)30-14-22(27)20-11-16(2)26(17(20)3)10-9-18-5-7-19(29-4)8-6-18/h5-8,11-13H,9-10,14H2,1-4H3.
What are the key properties of [2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 16524475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).