tert-butyl 4-[2-(4-chloro-3-fluorophenyl)-2-[(6-methoxycarbonyl-5-methyl-3-pyridinyl)oxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate

C26H32ClFN3O5+ — CID 178149270

IUPACtert-butyl 4-[2-(4-chloro-3-fluorophenyl)-2-[(6-methoxycarbonyl-5-methyl-3-pyridinyl)oxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
SMILESCOC(=O)c1ncc(OC(CN2CC[N+](C(=O)OC(C)(C)C)=C(C)C2)c2ccc(Cl)c(F)c2)cc1C
InChIInChI=1S/C26H32ClFN3O5/c1-16-11-19(13-29-23(16)24(32)34-6)35-22(18-7-8-20(27)21(28)12-18)15-30-9-10-31(17(2)14-30)25(33)36-26(3,4)5/h7-8,11-13,22H,9-10,14-15H2,1-6H3/q+1
InChIKeyDCWQQSLCYZLNMU-UHFFFAOYSA-N
MW521.01 g/mol
LogP4.81
Rot. Bonds6

About tert-butyl 4-[2-(4-chloro-3-fluorophenyl)-2-[(6-methoxycarbonyl-5-methyl-3-pyridinyl)oxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate

tert-butyl 4-[2-(4-chloro-3-fluorophenyl)-2-[(6-methoxycarbonyl-5-methyl-3-pyridinyl)oxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate (PubChem CID 178149270) has the molecular formula C26H32ClFN3O5+ and a molecular weight of 521.01 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-chloro-3-fluorophenyl)-2-[(6-methoxycarbonyl-5-methyl-3-pyridinyl)oxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-chloro-3-fluorophenyl)-2-[(6-methoxycarbonyl-5-methyl-3-pyridinyl)oxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
PubChem CID178149270
Molecular FormulaC26H32ClFN3O5+
Molecular Weight521.01 g/mol
Exact Mass520.20
IUPAC Nametert-butyl 4-[2-(4-chloro-3-fluorophenyl)-2-[(6-methoxycarbonyl-5-methyl-3-pyridinyl)oxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
SMILESCOC(=O)c1ncc(OC(CN2CC[N+](C(=O)OC(C)(C)C)=C(C)C2)c2ccc(Cl)c(F)c2)cc1C
InChIInChI=1S/C26H32ClFN3O5/c1-16-11-19(13-29-23(16)24(32)34-6)35-22(18-7-8-20(27)21(28)12-18)15-30-9-10-31(17(2)14-30)25(33)36-26(3,4)5/h7-8,11-13,22H,9-10,14-15H2,1-6H3/q+1
InChIKeyDCWQQSLCYZLNMU-UHFFFAOYSA-N
XLogP4.81
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.01
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-chloro-3-fluorophenyl)-2-[(6-methoxycarbonyl-5-methyl-3-pyridinyl)oxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-chloro-3-fluorophenyl)-2-[(6-methoxycarbonyl-5-methyl-3-pyridinyl)oxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate (CID 178149270) is tert-butyl 4-[2-(4-chloro-3-fluorophenyl)-2-[(6-methoxycarbonyl-5-methyl-3-pyridinyl)oxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-chloro-3-fluorophenyl)-2-[(6-methoxycarbonyl-5-methyl-3-pyridinyl)oxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-chloro-3-fluorophenyl)-2-[(6-methoxycarbonyl-5-methyl-3-pyridinyl)oxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate is COC(=O)c1ncc(OC(CN2CC[N+](C(=O)OC(C)(C)C)=C(C)C2)c2ccc(Cl)c(F)c2)cc1C.
What is the InChIKey of tert-butyl 4-[2-(4-chloro-3-fluorophenyl)-2-[(6-methoxycarbonyl-5-methyl-3-pyridinyl)oxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?
The InChIKey is DCWQQSLCYZLNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFN3O5/c1-16-11-19(13-29-23(16)24(32)34-6)35-22(18-7-8-20(27)21(28)12-18)15-30-9-10-31(17(2)14-30)25(33)36-26(3,4)5/h7-8,11-13,22H,9-10,14-15H2,1-6H3/q+1.
What are the key properties of tert-butyl 4-[2-(4-chloro-3-fluorophenyl)-2-[(6-methoxycarbonyl-5-methyl-3-pyridinyl)oxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?
tert-butyl 4-[2-(4-chloro-3-fluorophenyl)-2-[(6-methoxycarbonyl-5-methyl-3-pyridinyl)oxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate has a molecular weight of 521.01 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-chloro-3-fluorophenyl)-2-[(6-methoxycarbonyl-5-methyl-3-pyridinyl)oxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate is sourced from PubChem (CID 178149270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).