[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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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).