ethyl 6-[4-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate

C22H28N4O5 — CID 38784073

IUPACethyl 6-[4-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)c3[nH]c(C)c(C(=O)OCC)c3C)CC2)nc1
InChIInChI=1S/C22H28N4O5/c1-5-30-21(28)16-7-8-17(23-13-16)25-9-11-26(12-10-25)20(27)19-14(3)18(15(4)24-19)22(29)31-6-2/h7-8,13,24H,5-6,9-12H2,1-4H3
InChIKeyNZEHUHOAGGXXNZ-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.34
Rot. Bonds6

About ethyl 6-[4-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate

ethyl 6-[4-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 38784073) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is ethyl 6-[4-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate
PubChem CID38784073
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Nameethyl 6-[4-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)c3[nH]c(C)c(C(=O)OCC)c3C)CC2)nc1
InChIInChI=1S/C22H28N4O5/c1-5-30-21(28)16-7-8-17(23-13-16)25-9-11-26(12-10-25)20(27)19-14(3)18(15(4)24-19)22(29)31-6-2/h7-8,13,24H,5-6,9-12H2,1-4H3
InChIKeyNZEHUHOAGGXXNZ-UHFFFAOYSA-N
XLogP2.34
TPSA104.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[4-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 38783932
ethyl 6-[4-(2,3-dimethyl-1H-indole-5-carbonyl)piperazin-1-yl]pyridine-3-carboxylate
CID 55599590
ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
ethyl 6-[4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]pyridine-3-carboxylate
CID 47025638
ethyl 6-(4-benzoyl-1,4-diazepan-1-yl)pyridine-3-carboxylate
CID 36730820
ethyl 6-[4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 55718432
ethyl 6-[4-[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]piperazin-1-yl]pyridine-3-carboxylate
CID 55651011
ethyl 6-[4-(4-carbamoylphenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133307554
2-[1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-4-yl]acetic acid
CID 79610114
ethyl 6-[4-[2-(4-methylpyrazol-1-yl)acetyl]piperazin-1-yl]pyridine-3-carboxylate
CID 47078380
ethyl 6-[4-[2-(2-methylbutanoylamino)acetyl]piperazin-1-yl]pyridine-3-carboxylate
CID 55940492
ethyl 6-[4-[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]piperazin-1-yl]pyridine-3-carboxylate
CID 38784345

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate (CID 38784073) is ethyl 6-[4-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCN(C(=O)c3[nH]c(C)c(C(=O)OCC)c3C)CC2)nc1.
What is the InChIKey of ethyl 6-[4-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is NZEHUHOAGGXXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-5-30-21(28)16-7-8-17(23-13-16)25-9-11-26(12-10-25)20(27)19-14(3)18(15(4)24-19)22(29)31-6-2/h7-8,13,24H,5-6,9-12H2,1-4H3.
What are the key properties of ethyl 6-[4-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 38784073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).