tert-butyl 4-(8-bromo-3-iodocinnolin-5-yl)piperazine-1-carboxylate

C17H20BrIN4O2 — CID 167500669

IUPACtert-butyl 4-(8-bromo-3-iodocinnolin-5-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Br)c3nnc(I)cc23)CC1
InChIInChI=1S/C17H20BrIN4O2/c1-17(2,3)25-16(24)23-8-6-22(7-9-23)13-5-4-12(18)15-11(13)10-14(19)20-21-15/h4-5,10H,6-9H2,1-3H3
InChIKeyXIPVFCNXKLLPOY-UHFFFAOYSA-N
MW519.18 g/mol
LogP4.05
Rot. Bonds1

About tert-butyl 4-(8-bromo-3-iodocinnolin-5-yl)piperazine-1-carboxylate

tert-butyl 4-(8-bromo-3-iodocinnolin-5-yl)piperazine-1-carboxylate (PubChem CID 167500669) has the molecular formula C17H20BrIN4O2 and a molecular weight of 519.18 g/mol. Its IUPAC name is tert-butyl 4-(8-bromo-3-iodocinnolin-5-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(8-bromo-3-iodocinnolin-5-yl)piperazine-1-carboxylate
PubChem CID167500669
Molecular FormulaC17H20BrIN4O2
Molecular Weight519.18 g/mol
Exact Mass517.98
IUPAC Nametert-butyl 4-(8-bromo-3-iodocinnolin-5-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Br)c3nnc(I)cc23)CC1
InChIInChI=1S/C17H20BrIN4O2/c1-17(2,3)25-16(24)23-8-6-22(7-9-23)13-5-4-12(18)15-11(13)10-14(19)20-21-15/h4-5,10H,6-9H2,1-3H3
InChIKeyXIPVFCNXKLLPOY-UHFFFAOYSA-N
XLogP4.05
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.18
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cinnoline-8-carboxylic acid
CID 167500348
4-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylic acid
CID 170350346
tert-butyl 4-(4-bromo-1-methylindol-7-yl)piperazine-1-carboxylate
CID 163231177
tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696
CID 167500510
CID 167500510
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604
tert-butyl 4-(6-iodopyridazin-3-yl)piperazine-1-carboxylate;3-chloro-6-iodopyridazine
CID 161346110
tert-butyl 4-(7-carbamoyl-2-methylindazol-4-yl)piperazine-1-carboxylate
CID 167501698
tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate
CID 170163901
tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate
CID 164662475
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(8-bromo-3-iodocinnolin-5-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(8-bromo-3-iodocinnolin-5-yl)piperazine-1-carboxylate (CID 167500669) is tert-butyl 4-(8-bromo-3-iodocinnolin-5-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(8-bromo-3-iodocinnolin-5-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(8-bromo-3-iodocinnolin-5-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Br)c3nnc(I)cc23)CC1.
What is the InChIKey of tert-butyl 4-(8-bromo-3-iodocinnolin-5-yl)piperazine-1-carboxylate?
The InChIKey is XIPVFCNXKLLPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrIN4O2/c1-17(2,3)25-16(24)23-8-6-22(7-9-23)13-5-4-12(18)15-11(13)10-14(19)20-21-15/h4-5,10H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-(8-bromo-3-iodocinnolin-5-yl)piperazine-1-carboxylate?
tert-butyl 4-(8-bromo-3-iodocinnolin-5-yl)piperazine-1-carboxylate has a molecular weight of 519.18 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(8-bromo-3-iodocinnolin-5-yl)piperazine-1-carboxylate is sourced from PubChem (CID 167500669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).