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

C23H23ClN4O3 — CID 24751997

IUPACethyl 5-chloro-6-[4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)Nc3cccc4ccccc34)CC2)c(Cl)c1
InChIInChI=1S/C23H23ClN4O3/c1-2-31-22(29)17-14-19(24)21(25-15-17)27-10-12-28(13-11-27)23(30)26-20-9-5-7-16-6-3-4-8-18(16)20/h3-9,14-15H,2,10-13H2,1H3,(H,26,30)
InChIKeyAYLATHCHTKLRSS-UHFFFAOYSA-N
MW438.92 g/mol
LogP4.42
Rot. Bonds4

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

ethyl 5-chloro-6-[4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 24751997) has the molecular formula C23H23ClN4O3 and a molecular weight of 438.92 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate
PubChem CID24751997
Molecular FormulaC23H23ClN4O3
Molecular Weight438.92 g/mol
Exact Mass438.15
IUPAC Nameethyl 5-chloro-6-[4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)Nc3cccc4ccccc34)CC2)c(Cl)c1
InChIInChI=1S/C23H23ClN4O3/c1-2-31-22(29)17-14-19(24)21(25-15-17)27-10-12-28(13-11-27)23(30)26-20-9-5-7-16-6-3-4-8-18(16)20/h3-9,14-15H,2,10-13H2,1H3,(H,26,30)
InChIKeyAYLATHCHTKLRSS-UHFFFAOYSA-N
XLogP4.42
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-[4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate (CID 24751997) is ethyl 5-chloro-6-[4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(C(=O)Nc3cccc4ccccc34)CC2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is AYLATHCHTKLRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3/c1-2-31-22(29)17-14-19(24)21(25-15-17)27-10-12-28(13-11-27)23(30)26-20-9-5-7-16-6-3-4-8-18(16)20/h3-9,14-15H,2,10-13H2,1H3,(H,26,30).
What are the key properties of ethyl 5-chloro-6-[4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 438.92 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-6-[4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 24751997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).