tert-butyl 4-[2-(5-cyclopropyl-2-pyridinyl)-2-(4-methoxycarbonyl-2,5-dimethylanilino)ethyl]-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate

C29H39N4O4+ — CID 178150220

IUPACtert-butyl 4-[2-(5-cyclopropyl-2-pyridinyl)-2-(4-methoxycarbonyl-2,5-dimethylanilino)ethyl]-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
SMILESCOC(=O)c1cc(C)c(NC(CN2CC=[N+](C(=O)OC(C)(C)C)CC2)c2ccc(C3CC3)cn2)cc1C
InChIInChI=1S/C29H38N4O4/c1-19-16-25(20(2)15-23(19)27(34)36-6)31-26(24-10-9-22(17-30-24)21-7-8-21)18-32-11-13-33(14-12-32)28(35)37-29(3,4)5/h9-10,13,15-17,21,26H,7-8,11-12,14,18H2,1-6H3/p+1
InChIKeyMHEUAHYHMFYDON-UHFFFAOYSA-O
MW507.66 g/mol
LogP4.85
Rot. Bonds7

About tert-butyl 4-[2-(5-cyclopropyl-2-pyridinyl)-2-(4-methoxycarbonyl-2,5-dimethylanilino)ethyl]-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate

tert-butyl 4-[2-(5-cyclopropyl-2-pyridinyl)-2-(4-methoxycarbonyl-2,5-dimethylanilino)ethyl]-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate (PubChem CID 178150220) has the molecular formula C29H39N4O4+ and a molecular weight of 507.66 g/mol. Its IUPAC name is tert-butyl 4-[2-(5-cyclopropyl-2-pyridinyl)-2-(4-methoxycarbonyl-2,5-dimethylanilino)ethyl]-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(5-cyclopropyl-2-pyridinyl)-2-(4-methoxycarbonyl-2,5-dimethylanilino)ethyl]-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
PubChem CID178150220
Molecular FormulaC29H39N4O4+
Molecular Weight507.66 g/mol
Exact Mass507.30
IUPAC Nametert-butyl 4-[2-(5-cyclopropyl-2-pyridinyl)-2-(4-methoxycarbonyl-2,5-dimethylanilino)ethyl]-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
SMILESCOC(=O)c1cc(C)c(NC(CN2CC=[N+](C(=O)OC(C)(C)C)CC2)c2ccc(C3CC3)cn2)cc1C
InChIInChI=1S/C29H38N4O4/c1-19-16-25(20(2)15-23(19)27(34)36-6)31-26(24-10-9-22(17-30-24)21-7-8-21)18-32-11-13-33(14-12-32)28(35)37-29(3,4)5/h9-10,13,15-17,21,26H,7-8,11-12,14,18H2,1-6H3/p+1
InChIKeyMHEUAHYHMFYDON-UHFFFAOYSA-O
XLogP4.85
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 54.85
H-Bond Donors ≤ 51
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-(5-cyclopropyl-2-pyridinyl)-2-(4-methoxycarbonyl-2,5-dimethylanilino)ethyl]-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[2-(5-cyclopropyl-2-pyridinyl)-2-(4-methoxycarbonyl-2,5-dimethylanilino)ethyl]-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(5-cyclopropyl-2-pyridinyl)-2-(4-methoxycarbonyl-2,5-dimethylanilino)ethyl]-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(5-cyclopropyl-2-pyridinyl)-2-(4-methoxycarbonyl-2,5-dimethylanilino)ethyl]-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate is COC(=O)c1cc(C)c(NC(CN2CC=[N+](C(=O)OC(C)(C)C)CC2)c2ccc(C3CC3)cn2)cc1C.
What is the InChIKey of tert-butyl 4-[2-(5-cyclopropyl-2-pyridinyl)-2-(4-methoxycarbonyl-2,5-dimethylanilino)ethyl]-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?
The InChIKey is MHEUAHYHMFYDON-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H38N4O4/c1-19-16-25(20(2)15-23(19)27(34)36-6)31-26(24-10-9-22(17-30-24)21-7-8-21)18-32-11-13-33(14-12-32)28(35)37-29(3,4)5/h9-10,13,15-17,21,26H,7-8,11-12,14,18H2,1-6H3/p+1.
What are the key properties of tert-butyl 4-[2-(5-cyclopropyl-2-pyridinyl)-2-(4-methoxycarbonyl-2,5-dimethylanilino)ethyl]-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?
tert-butyl 4-[2-(5-cyclopropyl-2-pyridinyl)-2-(4-methoxycarbonyl-2,5-dimethylanilino)ethyl]-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate has a molecular weight of 507.66 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(5-cyclopropyl-2-pyridinyl)-2-(4-methoxycarbonyl-2,5-dimethylanilino)ethyl]-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate is sourced from PubChem (CID 178150220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).