tert-butyl 4-[(4-bromoisoquinolin-6-yl)methyl]piperazine-1-carboxylate

C19H24BrN3O2 — CID 122495132

IUPACtert-butyl 4-[(4-bromoisoquinolin-6-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc3cncc(Br)c3c2)CC1
InChIInChI=1S/C19H24BrN3O2/c1-19(2,3)25-18(24)23-8-6-22(7-9-23)13-14-4-5-15-11-21-12-17(20)16(15)10-14/h4-5,10-12H,6-9,13H2,1-3H3
InChIKeyBZQJCNPLJOSPSZ-UHFFFAOYSA-N
MW406.32 g/mol
LogP4.05
Rot. Bonds2

About tert-butyl 4-[(4-bromoisoquinolin-6-yl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(4-bromoisoquinolin-6-yl)methyl]piperazine-1-carboxylate (PubChem CID 122495132) has the molecular formula C19H24BrN3O2 and a molecular weight of 406.32 g/mol. Its IUPAC name is tert-butyl 4-[(4-bromoisoquinolin-6-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-bromoisoquinolin-6-yl)methyl]piperazine-1-carboxylate
PubChem CID122495132
Molecular FormulaC19H24BrN3O2
Molecular Weight406.32 g/mol
Exact Mass405.11
IUPAC Nametert-butyl 4-[(4-bromoisoquinolin-6-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc3cncc(Br)c3c2)CC1
InChIInChI=1S/C19H24BrN3O2/c1-19(2,3)25-18(24)23-8-6-22(7-9-23)13-14-4-5-15-11-21-12-17(20)16(15)10-14/h4-5,10-12H,6-9,13H2,1-3H3
InChIKeyBZQJCNPLJOSPSZ-UHFFFAOYSA-N
XLogP4.05
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperazine-1-carboxylate
CID 122495133
tert-butyl 4-[(3-bromo-4-nitrophenyl)methyl]piperazine-1-carboxylate
CID 156865897
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 42609723
tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
CID 104933456
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carboxylate
CID 122657592
tert-butyl 4-(5-bromo-4-methylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 168678188
5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyrrolidin-1-ylbenzoic acid
CID 118695318
tert-butyl 4-[[4-amino-3-(prop-2-enoylamino)phenyl]methyl]piperazine-1-carboxylate
CID 90333983
lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate
CID 157103833

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-bromoisoquinolin-6-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-bromoisoquinolin-6-yl)methyl]piperazine-1-carboxylate (CID 122495132) is tert-butyl 4-[(4-bromoisoquinolin-6-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-bromoisoquinolin-6-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-bromoisoquinolin-6-yl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc3cncc(Br)c3c2)CC1.
What is the InChIKey of tert-butyl 4-[(4-bromoisoquinolin-6-yl)methyl]piperazine-1-carboxylate?
The InChIKey is BZQJCNPLJOSPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O2/c1-19(2,3)25-18(24)23-8-6-22(7-9-23)13-14-4-5-15-11-21-12-17(20)16(15)10-14/h4-5,10-12H,6-9,13H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-bromoisoquinolin-6-yl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(4-bromoisoquinolin-6-yl)methyl]piperazine-1-carboxylate has a molecular weight of 406.32 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-bromoisoquinolin-6-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 122495132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).