ethyl 1,2,4-trimethyl-5-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrole-3-carboxylate

C22H30N4O3 — CID 53008708

IUPACethyl 1,2,4-trimethyl-5-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(CCC(=O)N2CCN(c3ccccn3)CC2)n(C)c1C
InChIInChI=1S/C22H30N4O3/c1-5-29-22(28)21-16(2)18(24(4)17(21)3)9-10-20(27)26-14-12-25(13-15-26)19-8-6-7-11-23-19/h6-8,11H,5,9-10,12-15H2,1-4H3
InChIKeyCBNFHCSYQFVJBS-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.50
Rot. Bonds6

About ethyl 1,2,4-trimethyl-5-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrole-3-carboxylate

ethyl 1,2,4-trimethyl-5-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrole-3-carboxylate (PubChem CID 53008708) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is ethyl 1,2,4-trimethyl-5-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,2,4-trimethyl-5-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrole-3-carboxylate
PubChem CID53008708
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Nameethyl 1,2,4-trimethyl-5-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(CCC(=O)N2CCN(c3ccccn3)CC2)n(C)c1C
InChIInChI=1S/C22H30N4O3/c1-5-29-22(28)21-16(2)18(24(4)17(21)3)9-10-20(27)26-14-12-25(13-15-26)19-8-6-7-11-23-19/h6-8,11H,5,9-10,12-15H2,1-4H3
InChIKeyCBNFHCSYQFVJBS-UHFFFAOYSA-N
XLogP2.50
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,2,4-trimethyl-5-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 1,2,4-trimethyl-5-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrole-3-carboxylate (CID 53008708) is ethyl 1,2,4-trimethyl-5-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1,2,4-trimethyl-5-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1,2,4-trimethyl-5-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrole-3-carboxylate is CCOC(=O)c1c(C)c(CCC(=O)N2CCN(c3ccccn3)CC2)n(C)c1C.
What is the InChIKey of ethyl 1,2,4-trimethyl-5-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrole-3-carboxylate?
The InChIKey is CBNFHCSYQFVJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-5-29-22(28)21-16(2)18(24(4)17(21)3)9-10-20(27)26-14-12-25(13-15-26)19-8-6-7-11-23-19/h6-8,11H,5,9-10,12-15H2,1-4H3.
What are the key properties of ethyl 1,2,4-trimethyl-5-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrole-3-carboxylate?
ethyl 1,2,4-trimethyl-5-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrole-3-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2,4-trimethyl-5-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrole-3-carboxylate is sourced from PubChem (CID 53008708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).