ethyl 1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxylate;1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxylic acid

C38H52N8O4 — CID 167564258

IUPACethyl 1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxylate;1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxylic acid
SMILESCCOC(=O)c1cc(C)c(CN2CCN(c3ccncc3)CC2)n1CC.CCn1c(C(=O)O)cc(C)c1CN1CCN(c2ccncc2)CC1
InChIInChI=1S/C20H28N4O2.C18H24N4O2/c1-4-24-18(20(25)26-5-2)14-16(3)19(24)15-22-10-12-23(13-11-22)17-6-8-21-9-7-17;1-3-22-16(18(23)24)12-14(2)17(22)13-20-8-10-21(11-9-20)15-4-6-19-7-5-15/h6-9,14H,4-5,10-13,15H2,1-3H3;4-7,12H,3,8-11,13H2,1-2H3,(H,23,24)
InChIKeyFBMWFIJMVKNXHT-UHFFFAOYSA-N
MW684.89 g/mol
LogP4.94
Rot. Bonds11

About ethyl 1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxylate;1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxylic acid

ethyl 1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxylate;1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxylic acid (PubChem CID 167564258) has the molecular formula C38H52N8O4 and a molecular weight of 684.89 g/mol. Its IUPAC name is ethyl 1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxylate;1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Nameethyl 1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxylate;1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxylic acid
PubChem CID167564258
Molecular FormulaC38H52N8O4
Molecular Weight684.89 g/mol
Exact Mass684.41
IUPAC Nameethyl 1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxylate;1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxylic acid
SMILESCCOC(=O)c1cc(C)c(CN2CCN(c3ccncc3)CC2)n1CC.CCn1c(C(=O)O)cc(C)c1CN1CCN(c2ccncc2)CC1
InChIInChI=1S/C20H28N4O2.C18H24N4O2/c1-4-24-18(20(25)26-5-2)14-16(3)19(24)15-22-10-12-23(13-11-22)17-6-8-21-9-7-17;1-3-22-16(18(23)24)12-14(2)17(22)13-20-8-10-21(11-9-20)15-4-6-19-7-5-15/h6-9,14H,4-5,10-13,15H2,1-3H3;4-7,12H,3,8-11,13H2,1-2H3,(H,23,24)
InChIKeyFBMWFIJMVKNXHT-UHFFFAOYSA-N
XLogP4.94
TPSA112.20 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.89
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxylate;1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

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CID 71539200
Ethyl 9-[6-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate
CID 71539242
4-(9-Butylpyrido[3,4-b]indole-3-carbonyl)oxybutyl 9-butylpyrido[3,4-b]indole-3-carboxylate
CID 72187760
6-(9-Butylpyrido[3,4-b]indole-3-carbonyl)oxyhexyl 9-butylpyrido[3,4-b]indole-3-carboxylate
CID 72187761
9-(9-Butylpyrido[3,4-b]indole-3-carbonyl)oxynonyl 9-butylpyrido[3,4-b]indole-3-carboxylate
CID 72187800
8-(9-Butylpyrido[3,4-b]indole-3-carbonyl)oxyoctyl 9-butylpyrido[3,4-b]indole-3-carboxylate
CID 72187801
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CID 72187802
Ethyl 1-(pyridin-2-ylmethyl)pyrrolo[2,3-c]pyridine-5-carboxylate
CID 135061653
Methyl 6-(((3-(bis(pyridin-2-ylmethyl)amino)-2-hydroxypropyl)(pyridin-2-ylmethyl)amino)methyl)nicotinate
CID 23024618
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;octyl 2-(4-octoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate
CID 59469751
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;hexadecyl 2-(4-hexadecoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate
CID 59469752
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxylate;1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of ethyl 1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxylate;1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxylic acid (CID 167564258) is ethyl 1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxylate;1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for ethyl 1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxylate;1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for ethyl 1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxylate;1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxylic acid is CCOC(=O)c1cc(C)c(CN2CCN(c3ccncc3)CC2)n1CC.CCn1c(C(=O)O)cc(C)c1CN1CCN(c2ccncc2)CC1.
What is the InChIKey of ethyl 1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxylate;1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is FBMWFIJMVKNXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2.C18H24N4O2/c1-4-24-18(20(25)26-5-2)14-16(3)19(24)15-22-10-12-23(13-11-22)17-6-8-21-9-7-17;1-3-22-16(18(23)24)12-14(2)17(22)13-20-8-10-21(11-9-20)15-4-6-19-7-5-15/h6-9,14H,4-5,10-13,15H2,1-3H3;4-7,12H,3,8-11,13H2,1-2H3,(H,23,24).
What are the key properties of ethyl 1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxylate;1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxylic acid?
ethyl 1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxylate;1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 684.89 g/mol, XLogP of 4.94, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxylate;1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 167564258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).