ethyl 5-chloro-6-[4-(oxan-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate

C18H25ClN4O4 — CID 54580044

IUPACethyl 5-chloro-6-[4-(oxan-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)NC3CCCCO3)CC2)c(Cl)c1
InChIInChI=1S/C18H25ClN4O4/c1-2-26-17(24)13-11-14(19)16(20-12-13)22-6-8-23(9-7-22)18(25)21-15-5-3-4-10-27-15/h11-12,15H,2-10H2,1H3,(H,21,25)
InChIKeyPGYCLJFMRWMKRB-UHFFFAOYSA-N
MW396.88 g/mol
LogP2.27
Rot. Bonds4

About ethyl 5-chloro-6-[4-(oxan-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate

ethyl 5-chloro-6-[4-(oxan-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 54580044) has the molecular formula C18H25ClN4O4 and a molecular weight of 396.88 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-(oxan-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[4-(oxan-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate
PubChem CID54580044
Molecular FormulaC18H25ClN4O4
Molecular Weight396.88 g/mol
Exact Mass396.16
IUPAC Nameethyl 5-chloro-6-[4-(oxan-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)NC3CCCCO3)CC2)c(Cl)c1
InChIInChI=1S/C18H25ClN4O4/c1-2-26-17(24)13-11-14(19)16(20-12-13)22-6-8-23(9-7-22)18(25)21-15-5-3-4-10-27-15/h11-12,15H,2-10H2,1H3,(H,21,25)
InChIKeyPGYCLJFMRWMKRB-UHFFFAOYSA-N
XLogP2.27
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-[4-(oxan-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-(oxan-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate (CID 54580044) is ethyl 5-chloro-6-[4-(oxan-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[4-(oxan-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-(oxan-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(C(=O)NC3CCCCO3)CC2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[4-(oxan-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is PGYCLJFMRWMKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O4/c1-2-26-17(24)13-11-14(19)16(20-12-13)22-6-8-23(9-7-22)18(25)21-15-5-3-4-10-27-15/h11-12,15H,2-10H2,1H3,(H,21,25).
What are the key properties of ethyl 5-chloro-6-[4-(oxan-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-(oxan-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 396.88 g/mol, XLogP of 2.27, 4 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-(oxan-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 54580044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).