tert-butyl 4-(6-benzylpyrido[3,4-b]pyrazin-6-ium-2-yl)piperazine-1-carboxylate

C23H28N5O2+ — CID 162392846

IUPACtert-butyl 4-(6-benzylpyrido[3,4-b]pyrazin-6-ium-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc3c[n+](Cc4ccccc4)ccc3n2)CC1
InChIInChI=1S/C23H28N5O2/c1-23(2,3)30-22(29)28-13-11-27(12-14-28)21-15-24-20-17-26(10-9-19(20)25-21)16-18-7-5-4-6-8-18/h4-10,15,17H,11-14,16H2,1-3H3/q+1
InChIKeyDNTHLZBOKKHPRH-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.02
Rot. Bonds3

About tert-butyl 4-(6-benzylpyrido[3,4-b]pyrazin-6-ium-2-yl)piperazine-1-carboxylate

tert-butyl 4-(6-benzylpyrido[3,4-b]pyrazin-6-ium-2-yl)piperazine-1-carboxylate (PubChem CID 162392846) has the molecular formula C23H28N5O2+ and a molecular weight of 406.51 g/mol. Its IUPAC name is tert-butyl 4-(6-benzylpyrido[3,4-b]pyrazin-6-ium-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-benzylpyrido[3,4-b]pyrazin-6-ium-2-yl)piperazine-1-carboxylate
PubChem CID162392846
Molecular FormulaC23H28N5O2+
Molecular Weight406.51 g/mol
Exact Mass406.22
IUPAC Nametert-butyl 4-(6-benzylpyrido[3,4-b]pyrazin-6-ium-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc3c[n+](Cc4ccccc4)ccc3n2)CC1
InChIInChI=1S/C23H28N5O2/c1-23(2,3)30-22(29)28-13-11-27(12-14-28)21-15-24-20-17-26(10-9-19(20)25-21)16-18-7-5-4-6-8-18/h4-10,15,17H,11-14,16H2,1-3H3/q+1
InChIKeyDNTHLZBOKKHPRH-UHFFFAOYSA-N
XLogP3.02
TPSA62.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 3-(1-benzylpyridin-1-ium-4-yl)azetidine-1-carboxylate
CID 67517849
tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride
CID 175531305
tert-butyl 9-(7-bromoquinoxalin-2-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 175739710
tert-butyl 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 140897250
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-(6-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl)piperazine-1-carboxylate
CID 158782306
2-bromo-5-phenylmethoxypyridine;tert-butyl 4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 158804700
benzyl 4-[2-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]piperazine-1-carboxylate
CID 162494860
tert-butyl 4-[6-(6-isocyano-3-pyridinyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 140936839
tert-butyl 4-(6-chloropyrazin-2-yl)piperazine-1-carboxylate;2,6-dichloropyrazine
CID 87578550
2-bromo-1-(4-quinoxalin-2-ylpiperazin-1-yl)propan-1-one
CID 108763902

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-benzylpyrido[3,4-b]pyrazin-6-ium-2-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-benzylpyrido[3,4-b]pyrazin-6-ium-2-yl)piperazine-1-carboxylate (CID 162392846) is tert-butyl 4-(6-benzylpyrido[3,4-b]pyrazin-6-ium-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-benzylpyrido[3,4-b]pyrazin-6-ium-2-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-benzylpyrido[3,4-b]pyrazin-6-ium-2-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cnc3c[n+](Cc4ccccc4)ccc3n2)CC1.
What is the InChIKey of tert-butyl 4-(6-benzylpyrido[3,4-b]pyrazin-6-ium-2-yl)piperazine-1-carboxylate?
The InChIKey is DNTHLZBOKKHPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N5O2/c1-23(2,3)30-22(29)28-13-11-27(12-14-28)21-15-24-20-17-26(10-9-19(20)25-21)16-18-7-5-4-6-8-18/h4-10,15,17H,11-14,16H2,1-3H3/q+1.
What are the key properties of tert-butyl 4-(6-benzylpyrido[3,4-b]pyrazin-6-ium-2-yl)piperazine-1-carboxylate?
tert-butyl 4-(6-benzylpyrido[3,4-b]pyrazin-6-ium-2-yl)piperazine-1-carboxylate has a molecular weight of 406.51 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-benzylpyrido[3,4-b]pyrazin-6-ium-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 162392846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).