diethyl 5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate

C23H31N3O5 — CID 8024490

IUPACdiethyl 5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(CN2CCN(c3ccc(OC)cc3)CC2)c(C(=O)OCC)c1C
InChIInChI=1S/C23H31N3O5/c1-5-30-22(27)20-16(3)21(23(28)31-6-2)24-19(20)15-25-11-13-26(14-12-25)17-7-9-18(29-4)10-8-17/h7-10,24H,5-6,11-15H2,1-4H3
InChIKeyGVZJSCMVVSKDGI-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.01
Rot. Bonds8

About diethyl 5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate

diethyl 5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 8024490) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is diethyl 5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID8024490
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Namediethyl 5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(CN2CCN(c3ccc(OC)cc3)CC2)c(C(=O)OCC)c1C
InChIInChI=1S/C23H31N3O5/c1-5-30-22(27)20-16(3)21(23(28)31-6-2)24-19(20)15-25-11-13-26(14-12-25)17-7-9-18(29-4)10-8-17/h7-10,24H,5-6,11-15H2,1-4H3
InChIKeyGVZJSCMVVSKDGI-UHFFFAOYSA-N
XLogP3.01
TPSA84.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-{[4-(2-methoxyphenyl)piperazin-1-yl]carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5240566
4-acetyl-N-(4-ethoxyphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 866998
2-phenoxyethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2429118
ethyl 4-[(4-methoxyphenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5308884
4-acetyl-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 2125799
2-O-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2383061
ethyl 2,4-dimethyl-5-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-1H-pyrrole-3-carboxylate
CID 2388578
4-O-ethyl 2-O-[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2418588
2-O-[2-(4-ethoxyanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2418592
2-O-(2-anilino-2-oxoethyl) 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483222
2-(4-methoxyphenoxy)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2543535
2-O-ethyl 4-O-[2-(3-methylphenoxy)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2548612

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate (CID 8024490) is diethyl 5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(CN2CCN(c3ccc(OC)cc3)CC2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is GVZJSCMVVSKDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-5-30-22(27)20-16(3)21(23(28)31-6-2)24-19(20)15-25-11-13-26(14-12-25)17-7-9-18(29-4)10-8-17/h7-10,24H,5-6,11-15H2,1-4H3.
What are the key properties of diethyl 5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
diethyl 5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 429.52 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 8024490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).