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

C22H23N3O4 — CID 7985581

IUPAC[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate
SMILESCOc1ccc(CCn2c(C)cc(C(=O)COC(=O)c3cnccn3)c2C)cc1
InChIInChI=1S/C22H23N3O4/c1-15-12-19(21(26)14-29-22(27)20-13-23-9-10-24-20)16(2)25(15)11-8-17-4-6-18(28-3)7-5-17/h4-7,9-10,12-13H,8,11,14H2,1-3H3
InChIKeyKNLNRBVWCSGMTL-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.19
Rot. Bonds8

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

[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate (PubChem CID 7985581) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is [2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate
PubChem CID7985581
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate
SMILESCOc1ccc(CCn2c(C)cc(C(=O)COC(=O)c3cnccn3)c2C)cc1
InChIInChI=1S/C22H23N3O4/c1-15-12-19(21(26)14-29-22(27)20-13-23-9-10-24-20)16(2)25(15)11-8-17-4-6-18(28-3)7-5-17/h4-7,9-10,12-13H,8,11,14H2,1-3H3
InChIKeyKNLNRBVWCSGMTL-UHFFFAOYSA-N
XLogP3.19
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.19
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] pyrazine-2-carboxylate?
The IUPAC name of [2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate (CID 7985581) is [2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate.
What is the SMILES notation for [2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate?
The canonical SMILES for [2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate is COc1ccc(CCn2c(C)cc(C(=O)COC(=O)c3cnccn3)c2C)cc1.
What is the InChIKey of [2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate?
The InChIKey is KNLNRBVWCSGMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-15-12-19(21(26)14-29-22(27)20-13-23-9-10-24-20)16(2)25(15)11-8-17-4-6-18(28-3)7-5-17/h4-7,9-10,12-13H,8,11,14H2,1-3H3.
What are the key properties of [2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate?
[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 3.19, 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] pyrazine-2-carboxylate is sourced from PubChem (CID 7985581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).