[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate

C26H29ClN4O3 — CID 55999379

IUPAC[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
SMILESCc1cc(C(=O)COC(=O)C2CCN(c3ncccn3)CC2)c(C)n1CCc1ccc(Cl)cc1
InChIInChI=1S/C26H29ClN4O3/c1-18-16-23(19(2)31(18)15-8-20-4-6-22(27)7-5-20)24(32)17-34-25(33)21-9-13-30(14-10-21)26-28-11-3-12-29-26/h3-7,11-12,16,21H,8-10,13-15,17H2,1-2H3
InChIKeyZIPDFVIMXAUOCA-UHFFFAOYSA-N
MW481.00 g/mol
LogP4.43
Rot. Bonds8

About [2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate

[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate (PubChem CID 55999379) has the molecular formula C26H29ClN4O3 and a molecular weight of 481.00 g/mol. Its IUPAC name is [2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
PubChem CID55999379
Molecular FormulaC26H29ClN4O3
Molecular Weight481.00 g/mol
Exact Mass480.19
IUPAC Name[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
SMILESCc1cc(C(=O)COC(=O)C2CCN(c3ncccn3)CC2)c(C)n1CCc1ccc(Cl)cc1
InChIInChI=1S/C26H29ClN4O3/c1-18-16-23(19(2)31(18)15-8-20-4-6-22(27)7-5-20)24(32)17-34-25(33)21-9-13-30(14-10-21)26-28-11-3-12-29-26/h3-7,11-12,16,21H,8-10,13-15,17H2,1-2H3
InChIKeyZIPDFVIMXAUOCA-UHFFFAOYSA-N
XLogP4.43
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The IUPAC name of [2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate (CID 55999379) is [2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The canonical SMILES for [2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate is Cc1cc(C(=O)COC(=O)C2CCN(c3ncccn3)CC2)c(C)n1CCc1ccc(Cl)cc1.
What is the InChIKey of [2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The InChIKey is ZIPDFVIMXAUOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O3/c1-18-16-23(19(2)31(18)15-8-20-4-6-22(27)7-5-20)24(32)17-34-25(33)21-9-13-30(14-10-21)26-28-11-3-12-29-26/h3-7,11-12,16,21H,8-10,13-15,17H2,1-2H3.
What are the key properties of [2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate has a molecular weight of 481.00 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate is sourced from PubChem (CID 55999379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).