ethyl 2,4-dimethyl-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-phenylpyrrole-3-carboxylate

C26H30N4O3 — CID 20878957

IUPACethyl 2,4-dimethyl-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)N2CCN(c3ccccn3)CC2)c1C
InChIInChI=1S/C26H30N4O3/c1-4-33-26(32)24-19(2)25(21-10-6-5-7-11-21)30(20(24)3)18-23(31)29-16-14-28(15-17-29)22-12-8-9-13-27-22/h5-13H,4,14-18H2,1-3H3
InChIKeyNWBDRDXVSGGMNH-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.69
Rot. Bonds6

About ethyl 2,4-dimethyl-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-phenylpyrrole-3-carboxylate

ethyl 2,4-dimethyl-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-phenylpyrrole-3-carboxylate (PubChem CID 20878957) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-phenylpyrrole-3-carboxylate
PubChem CID20878957
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Nameethyl 2,4-dimethyl-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)N2CCN(c3ccccn3)CC2)c1C
InChIInChI=1S/C26H30N4O3/c1-4-33-26(32)24-19(2)25(21-10-6-5-7-11-21)30(20(24)3)18-23(31)29-16-14-28(15-17-29)22-12-8-9-13-27-22/h5-13H,4,14-18H2,1-3H3
InChIKeyNWBDRDXVSGGMNH-UHFFFAOYSA-N
XLogP3.69
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-phenylpyrrole-3-carboxylate (CID 20878957) is ethyl 2,4-dimethyl-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)N2CCN(c3ccccn3)CC2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-phenylpyrrole-3-carboxylate?
The InChIKey is NWBDRDXVSGGMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-4-33-26(32)24-19(2)25(21-10-6-5-7-11-21)30(20(24)3)18-23(31)29-16-14-28(15-17-29)22-12-8-9-13-27-22/h5-13H,4,14-18H2,1-3H3.
What are the key properties of ethyl 2,4-dimethyl-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-phenylpyrrole-3-carboxylate?
ethyl 2,4-dimethyl-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-phenylpyrrole-3-carboxylate has a molecular weight of 446.55 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 20878957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).