ethyl 5-chloro-6-[4-[(3-methoxyphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate

C20H23ClN4O4 — CID 24751711

IUPACethyl 5-chloro-6-[4-[(3-methoxyphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)Nc3cccc(OC)c3)CC2)c(Cl)c1
InChIInChI=1S/C20H23ClN4O4/c1-3-29-19(26)14-11-17(21)18(22-13-14)24-7-9-25(10-8-24)20(27)23-15-5-4-6-16(12-15)28-2/h4-6,11-13H,3,7-10H2,1-2H3,(H,23,27)
InChIKeyNFDVMNUBJRUTDI-UHFFFAOYSA-N
MW418.88 g/mol
LogP3.27
Rot. Bonds5

About ethyl 5-chloro-6-[4-[(3-methoxyphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate

ethyl 5-chloro-6-[4-[(3-methoxyphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 24751711) has the molecular formula C20H23ClN4O4 and a molecular weight of 418.88 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-[(3-methoxyphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[4-[(3-methoxyphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID24751711
Molecular FormulaC20H23ClN4O4
Molecular Weight418.88 g/mol
Exact Mass418.14
IUPAC Nameethyl 5-chloro-6-[4-[(3-methoxyphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)Nc3cccc(OC)c3)CC2)c(Cl)c1
InChIInChI=1S/C20H23ClN4O4/c1-3-29-19(26)14-11-17(21)18(22-13-14)24-7-9-25(10-8-24)20(27)23-15-5-4-6-16(12-15)28-2/h4-6,11-13H,3,7-10H2,1-2H3,(H,23,27)
InChIKeyNFDVMNUBJRUTDI-UHFFFAOYSA-N
XLogP3.27
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-Chloro-2-ethyl-9-methyl-13-(phenoxymethyl)-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470671
5-Chloro-2-ethyl-13-(4-hydroxyphenoxymethyl)-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470678
5-Chloro-2-ethyl-13-(2-fluorophenoxymethyl)-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470679
5-Chloro-2-ethyl-13-(4-fluorophenoxymethyl)-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470681
Methyl 4-({5-chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-13-yl}methoxy)benzoate
CID 470684
3-({5-Chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-13-yl}methoxy)benzamide
CID 470686
8-(3-Aminophenyloxy)methyl-2-chloro-5,11-dihydro-11-ethyl-5-methyl-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one
CID 470687
5-Chloro-2-ethyl-13-(3-methoxyphenoxymethyl)-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470690
5-Chloro-2-ethyl-9-methyl-13-[(pyridin-4-yloxy)methyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470696
5-Chloro-2-ethyl-9-methyl-13-{[(2-methylpyridin-4-yl)oxy]methyl}-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470697
Methyl 3-({5-chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-13-yl}methoxy)benzoate
CID 470683
5-Chloro-2-ethyl-9-methyl-13-(3-nitrophenoxymethyl)-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470688

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-[4-[(3-methoxyphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-[(3-methoxyphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate (CID 24751711) is ethyl 5-chloro-6-[4-[(3-methoxyphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[4-[(3-methoxyphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-[(3-methoxyphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(C(=O)Nc3cccc(OC)c3)CC2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[4-[(3-methoxyphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is NFDVMNUBJRUTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O4/c1-3-29-19(26)14-11-17(21)18(22-13-14)24-7-9-25(10-8-24)20(27)23-15-5-4-6-16(12-15)28-2/h4-6,11-13H,3,7-10H2,1-2H3,(H,23,27).
What are the key properties of ethyl 5-chloro-6-[4-[(3-methoxyphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-[(3-methoxyphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 418.88 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-6-[4-[(3-methoxyphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 24751711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).