ethyl 5-chloro-6-[4-[(2-methyl-3-nitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate

C20H22ClN5O5 — CID 24750562

IUPACethyl 5-chloro-6-[4-[(2-methyl-3-nitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)Nc3cccc([N+](=O)[O-])c3C)CC2)c(Cl)c1
InChIInChI=1S/C20H22ClN5O5/c1-3-31-19(27)14-11-15(21)18(22-12-14)24-7-9-25(10-8-24)20(28)23-16-5-4-6-17(13(16)2)26(29)30/h4-6,11-12H,3,7-10H2,1-2H3,(H,23,28)
InChIKeyOWXLGTDDXOHAAW-UHFFFAOYSA-N
MW447.88 g/mol
LogP3.48
Rot. Bonds5

About ethyl 5-chloro-6-[4-[(2-methyl-3-nitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate

ethyl 5-chloro-6-[4-[(2-methyl-3-nitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 24750562) has the molecular formula C20H22ClN5O5 and a molecular weight of 447.88 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-[(2-methyl-3-nitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[4-[(2-methyl-3-nitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID24750562
Molecular FormulaC20H22ClN5O5
Molecular Weight447.88 g/mol
Exact Mass447.13
IUPAC Nameethyl 5-chloro-6-[4-[(2-methyl-3-nitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)Nc3cccc([N+](=O)[O-])c3C)CC2)c(Cl)c1
InChIInChI=1S/C20H22ClN5O5/c1-3-31-19(27)14-11-15(21)18(22-12-14)24-7-9-25(10-8-24)20(28)23-16-5-4-6-17(13(16)2)26(29)30/h4-6,11-12H,3,7-10H2,1-2H3,(H,23,28)
InChIKeyOWXLGTDDXOHAAW-UHFFFAOYSA-N
XLogP3.48
TPSA117.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.88
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-[4-[(2-methyl-3-nitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-[(2-methyl-3-nitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate (CID 24750562) is ethyl 5-chloro-6-[4-[(2-methyl-3-nitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[4-[(2-methyl-3-nitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-[(2-methyl-3-nitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(C(=O)Nc3cccc([N+](=O)[O-])c3C)CC2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[4-[(2-methyl-3-nitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is OWXLGTDDXOHAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O5/c1-3-31-19(27)14-11-15(21)18(22-12-14)24-7-9-25(10-8-24)20(28)23-16-5-4-6-17(13(16)2)26(29)30/h4-6,11-12H,3,7-10H2,1-2H3,(H,23,28).
What are the key properties of ethyl 5-chloro-6-[4-[(2-methyl-3-nitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-[(2-methyl-3-nitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 447.88 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-6-[4-[(2-methyl-3-nitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 24750562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).