[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate

C22H26N2O5 — CID 2128401

IUPAC[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)c1C
InChIInChI=1S/C22H26N2O5/c1-15-13-19(16(2)23(15)11-12-28-3)20(25)14-29-22(27)17-6-8-18(9-7-17)24-10-4-5-21(24)26/h6-9,13H,4-5,10-12,14H2,1-3H3
InChIKeyDNVHRUHYWZKFMW-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.92
Rot. Bonds8

About [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate

[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 2128401) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID2128401
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)c1C
InChIInChI=1S/C22H26N2O5/c1-15-13-19(16(2)23(15)11-12-28-3)20(25)14-29-22(27)17-6-8-18(9-7-17)24-10-4-5-21(24)26/h6-9,13H,4-5,10-12,14H2,1-3H3
InChIKeyDNVHRUHYWZKFMW-UHFFFAOYSA-N
XLogP2.92
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate (CID 2128401) is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate is COCCn1c(C)cc(C(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)c1C.
What is the InChIKey of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is DNVHRUHYWZKFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-15-13-19(16(2)23(15)11-12-28-3)20(25)14-29-22(27)17-6-8-18(9-7-17)24-10-4-5-21(24)26/h6-9,13H,4-5,10-12,14H2,1-3H3.
What are the key properties of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 398.46 g/mol, XLogP of 2.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 2128401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).