tert-butyl 4-[(2R)-2-[4-[(3-chloro-2-pyridinyl)carbamoyl]-2-(ethylcarbamoyl)-5-methylphenoxy]-2-(5-cyclopropyl-2-pyridinyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate

C36H44ClN6O5+ — CID 178149207

IUPACtert-butyl 4-[(2R)-2-[4-[(3-chloro-2-pyridinyl)carbamoyl]-2-(ethylcarbamoyl)-5-methylphenoxy]-2-(5-cyclopropyl-2-pyridinyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
SMILESCCNC(=O)c1cc(C(=O)Nc2ncccc2Cl)c(C)cc1O[C@H](CN1CC[N+](C(=O)OC(C)(C)C)=C(C)C1)c1ccc(C2CC2)cn1
InChIInChI=1S/C36H43ClN6O5/c1-7-38-33(44)27-18-26(34(45)41-32-28(37)9-8-14-39-32)22(2)17-30(27)47-31(29-13-12-25(19-40-29)24-10-11-24)21-42-15-16-43(23(3)20-42)35(46)48-36(4,5)6/h8-9,12-14,17-19,24,31H,7,10-11,15-16,20-21H2,1-6H3,(H-,38,39,41,44,45)/p+1/t31-/m1/s1
InChIKeyTYASWOLCENTWMH-WJOKGBTCSA-O
MW676.24 g/mol
LogP6.16
Rot. Bonds10

About tert-butyl 4-[(2R)-2-[4-[(3-chloro-2-pyridinyl)carbamoyl]-2-(ethylcarbamoyl)-5-methylphenoxy]-2-(5-cyclopropyl-2-pyridinyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate

tert-butyl 4-[(2R)-2-[4-[(3-chloro-2-pyridinyl)carbamoyl]-2-(ethylcarbamoyl)-5-methylphenoxy]-2-(5-cyclopropyl-2-pyridinyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate (PubChem CID 178149207) has the molecular formula C36H44ClN6O5+ and a molecular weight of 676.24 g/mol. Its IUPAC name is tert-butyl 4-[(2R)-2-[4-[(3-chloro-2-pyridinyl)carbamoyl]-2-(ethylcarbamoyl)-5-methylphenoxy]-2-(5-cyclopropyl-2-pyridinyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2R)-2-[4-[(3-chloro-2-pyridinyl)carbamoyl]-2-(ethylcarbamoyl)-5-methylphenoxy]-2-(5-cyclopropyl-2-pyridinyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
PubChem CID178149207
Molecular FormulaC36H44ClN6O5+
Molecular Weight676.24 g/mol
Exact Mass675.31
IUPAC Nametert-butyl 4-[(2R)-2-[4-[(3-chloro-2-pyridinyl)carbamoyl]-2-(ethylcarbamoyl)-5-methylphenoxy]-2-(5-cyclopropyl-2-pyridinyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
SMILESCCNC(=O)c1cc(C(=O)Nc2ncccc2Cl)c(C)cc1O[C@H](CN1CC[N+](C(=O)OC(C)(C)C)=C(C)C1)c1ccc(C2CC2)cn1
InChIInChI=1S/C36H43ClN6O5/c1-7-38-33(44)27-18-26(34(45)41-32-28(37)9-8-14-39-32)22(2)17-30(27)47-31(29-13-12-25(19-40-29)24-10-11-24)21-42-15-16-43(23(3)20-42)35(46)48-36(4,5)6/h8-9,12-14,17-19,24,31H,7,10-11,15-16,20-21H2,1-6H3,(H-,38,39,41,44,45)/p+1/t31-/m1/s1
InChIKeyTYASWOLCENTWMH-WJOKGBTCSA-O
XLogP6.16
TPSA125.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.24
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-[4-[(3-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-(oxetan-2-ylmethylcarbamoyl)phenoxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
CID 178150202
tert-butyl 4-[2-(5-cyclopropyl-2-pyridinyl)-2-hydroxyethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
CID 178150649
tert-butyl 4-[2-chloro-2-(5-cyclopropyl-2-pyridinyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
CID 178150510
4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-ethynylpiperazin-1-yl]ethoxy]-3-N-ethyl-1-N-(5-methoxy-3-methyl-2-pyridinyl)-6-methylbenzene-1,3-dicarboxamide
CID 178149300
4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3,4-dimethyl-4-prop-2-enoylpiperazin-4-ium-1-yl]ethoxy]-2,5-dimethyl-N-(3-methyl-2-pyridinyl)benzamide
CID 178150026
4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-(2-methoxyethylcarbamoyl)-2-methylbenzoic acid
CID 178149169
tert-butyl (2R)-4-[2-(5-cyclopropyl-2-pyridinyl)-2-[5-methyl-4-[(3-methyl-2-pyridinyl)carbamoyl]-2-methylsulfonylanilino]ethyl]-2-methylpiperazine-1-carboxylate
CID 178151052
1-N-(5-cyano-3-methyl-2-pyridinyl)-4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[methyl-[2-[prop-2-enoyl(prop-2-ynyl)amino]ethyl]amino]ethoxy]-3-N-ethyl-6-methylbenzene-1,3-dicarboxamide
CID 178149536
tert-butyl 4-[2-(5-cyclopropyl-2-pyridinyl)-2-(4-methoxycarbonyl-2,5-dimethylanilino)ethyl]-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
CID 178150220
4-[1-(5-cyclopropyl-1,3-thiazol-2-yl)-2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]-3-N,6-dimethyl-1-N-(3-methyl-2-pyridinyl)benzene-1,3-dicarboxamide
CID 178150293
4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid
CID 178151501
3-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-N-ethyl-5-methyl-6-N-(1-methylpyrazol-3-yl)pyridine-2,6-dicarboxamide
CID 178149904

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2R)-2-[4-[(3-chloro-2-pyridinyl)carbamoyl]-2-(ethylcarbamoyl)-5-methylphenoxy]-2-(5-cyclopropyl-2-pyridinyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2R)-2-[4-[(3-chloro-2-pyridinyl)carbamoyl]-2-(ethylcarbamoyl)-5-methylphenoxy]-2-(5-cyclopropyl-2-pyridinyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate (CID 178149207) is tert-butyl 4-[(2R)-2-[4-[(3-chloro-2-pyridinyl)carbamoyl]-2-(ethylcarbamoyl)-5-methylphenoxy]-2-(5-cyclopropyl-2-pyridinyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2R)-2-[4-[(3-chloro-2-pyridinyl)carbamoyl]-2-(ethylcarbamoyl)-5-methylphenoxy]-2-(5-cyclopropyl-2-pyridinyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2R)-2-[4-[(3-chloro-2-pyridinyl)carbamoyl]-2-(ethylcarbamoyl)-5-methylphenoxy]-2-(5-cyclopropyl-2-pyridinyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate is CCNC(=O)c1cc(C(=O)Nc2ncccc2Cl)c(C)cc1O[C@H](CN1CC[N+](C(=O)OC(C)(C)C)=C(C)C1)c1ccc(C2CC2)cn1.
What is the InChIKey of tert-butyl 4-[(2R)-2-[4-[(3-chloro-2-pyridinyl)carbamoyl]-2-(ethylcarbamoyl)-5-methylphenoxy]-2-(5-cyclopropyl-2-pyridinyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?
The InChIKey is TYASWOLCENTWMH-WJOKGBTCSA-O. The full InChI is InChI=1S/C36H43ClN6O5/c1-7-38-33(44)27-18-26(34(45)41-32-28(37)9-8-14-39-32)22(2)17-30(27)47-31(29-13-12-25(19-40-29)24-10-11-24)21-42-15-16-43(23(3)20-42)35(46)48-36(4,5)6/h8-9,12-14,17-19,24,31H,7,10-11,15-16,20-21H2,1-6H3,(H-,38,39,41,44,45)/p+1/t31-/m1/s1.
What are the key properties of tert-butyl 4-[(2R)-2-[4-[(3-chloro-2-pyridinyl)carbamoyl]-2-(ethylcarbamoyl)-5-methylphenoxy]-2-(5-cyclopropyl-2-pyridinyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?
tert-butyl 4-[(2R)-2-[4-[(3-chloro-2-pyridinyl)carbamoyl]-2-(ethylcarbamoyl)-5-methylphenoxy]-2-(5-cyclopropyl-2-pyridinyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate has a molecular weight of 676.24 g/mol, XLogP of 6.16, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2R)-2-[4-[(3-chloro-2-pyridinyl)carbamoyl]-2-(ethylcarbamoyl)-5-methylphenoxy]-2-(5-cyclopropyl-2-pyridinyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate is sourced from PubChem (CID 178149207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).