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

C26H30N4O3 — CID 12005407

IUPACethyl 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)N2CCN(c3ccccn3)CC2)c1C
InChIInChI=1S/C26H30N4O3/c1-3-33-26(32)22-19-23(21-9-5-4-6-10-21)30(20(22)2)14-12-25(31)29-17-15-28(16-18-29)24-11-7-8-13-27-24/h4-11,13,19H,3,12,14-18H2,1-2H3
InChIKeyNIDNFNCFSHAKIW-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.77
Rot. Bonds7

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

ethyl 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-5-phenylpyrrole-3-carboxylate (PubChem CID 12005407) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is ethyl 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-5-phenylpyrrole-3-carboxylate
PubChem CID12005407
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Nameethyl 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)N2CCN(c3ccccn3)CC2)c1C
InChIInChI=1S/C26H30N4O3/c1-3-33-26(32)22-19-23(21-9-5-4-6-10-21)30(20(22)2)14-12-25(31)29-17-15-28(16-18-29)24-11-7-8-13-27-24/h4-11,13,19H,3,12,14-18H2,1-2H3
InChIKeyNIDNFNCFSHAKIW-UHFFFAOYSA-N
XLogP3.77
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-5-phenylpyrrole-3-carboxylate (CID 12005407) is ethyl 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)N2CCN(c3ccccn3)CC2)c1C.
What is the InChIKey of ethyl 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-5-phenylpyrrole-3-carboxylate?
The InChIKey is NIDNFNCFSHAKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-3-33-26(32)22-19-23(21-9-5-4-6-10-21)30(20(22)2)14-12-25(31)29-17-15-28(16-18-29)24-11-7-8-13-27-24/h4-11,13,19H,3,12,14-18H2,1-2H3.
What are the key properties of ethyl 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-5-phenylpyrrole-3-carboxylate?
ethyl 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-5-phenylpyrrole-3-carboxylate has a molecular weight of 446.55 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 12005407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).