ethyl 1-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate

C22H26N4O3 — CID 648117

IUPACethyl 1-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2C)n1CC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H26N4O3/c1-3-29-22(28)20-15-19-18(9-10-23(19)2)26(20)16-21(27)25-13-11-24(12-14-25)17-7-5-4-6-8-17/h4-10,15H,3,11-14,16H2,1-2H3
InChIKeyIVJLCDDHHVISLL-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.51
Rot. Bonds5

About ethyl 1-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate

ethyl 1-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate (PubChem CID 648117) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is ethyl 1-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
PubChem CID648117
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Nameethyl 1-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2C)n1CC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H26N4O3/c1-3-29-22(28)20-15-19-18(9-10-23(19)2)26(20)16-21(27)25-13-11-24(12-14-25)17-7-5-4-6-8-17/h4-10,15H,3,11-14,16H2,1-2H3
InChIKeyIVJLCDDHHVISLL-UHFFFAOYSA-N
XLogP2.51
TPSA59.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 1-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate (CID 648117) is ethyl 1-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2c(ccn2C)n1CC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of ethyl 1-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is IVJLCDDHHVISLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-3-29-22(28)20-15-19-18(9-10-23(19)2)26(20)16-21(27)25-13-11-24(12-14-25)17-7-5-4-6-8-17/h4-10,15H,3,11-14,16H2,1-2H3.
What are the key properties of ethyl 1-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate?
ethyl 1-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 394.48 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 648117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).