methyl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate

C18H19ClN4O3 — CID 54585098

IUPACmethyl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C18H19ClN4O3/c1-26-17(24)13-11-15(19)16(20-12-13)22-7-9-23(10-8-22)18(25)21-14-5-3-2-4-6-14/h2-6,11-12H,7-10H2,1H3,(H,21,25)
InChIKeyPOIOEIBYUSYSJP-UHFFFAOYSA-N
MW374.83 g/mol
LogP2.88
Rot. Bonds3

About methyl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate

methyl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 54585098) has the molecular formula C18H19ClN4O3 and a molecular weight of 374.83 g/mol. Its IUPAC name is methyl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate
PubChem CID54585098
Molecular FormulaC18H19ClN4O3
Molecular Weight374.83 g/mol
Exact Mass374.11
IUPAC Namemethyl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C18H19ClN4O3/c1-26-17(24)13-11-15(19)16(20-12-13)22-7-9-23(10-8-22)18(25)21-14-5-3-2-4-6-14/h2-6,11-12H,7-10H2,1H3,(H,21,25)
InChIKeyPOIOEIBYUSYSJP-UHFFFAOYSA-N
XLogP2.88
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate (CID 54585098) is methyl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate is COC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(Cl)c1.
What is the InChIKey of methyl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is POIOEIBYUSYSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O3/c1-26-17(24)13-11-15(19)16(20-12-13)22-7-9-23(10-8-22)18(25)21-14-5-3-2-4-6-14/h2-6,11-12H,7-10H2,1H3,(H,21,25).
What are the key properties of methyl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
methyl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 374.83 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 54585098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).