tert-butyl 4-[(8-hydroxyquinolin-5-yl)methyl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)

C23H27F6N3O7 — CID 46742371

IUPACtert-butyl 4-[(8-hydroxyquinolin-5-yl)methyl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(O)c3ncccc23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O3.2C2HF3O2/c1-19(2,3)25-18(24)22-11-9-21(10-12-22)13-14-6-7-16(23)17-15(14)5-4-8-20-17;2*3-2(4,5)1(6)7/h4-8,23H,9-13H2,1-3H3;2*(H,6,7)
InChIKeyJHFRABQVJWMXEF-UHFFFAOYSA-N
MW571.47 g/mol
LogP4.26
Rot. Bonds2

About tert-butyl 4-[(8-hydroxyquinolin-5-yl)methyl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)

tert-butyl 4-[(8-hydroxyquinolin-5-yl)methyl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 46742371) has the molecular formula C23H27F6N3O7 and a molecular weight of 571.47 g/mol. Its IUPAC name is tert-butyl 4-[(8-hydroxyquinolin-5-yl)methyl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Nametert-butyl 4-[(8-hydroxyquinolin-5-yl)methyl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)
PubChem CID46742371
Molecular FormulaC23H27F6N3O7
Molecular Weight571.47 g/mol
Exact Mass571.18
IUPAC Nametert-butyl 4-[(8-hydroxyquinolin-5-yl)methyl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(O)c3ncccc23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O3.2C2HF3O2/c1-19(2,3)25-18(24)22-11-9-21(10-12-22)13-14-6-7-16(23)17-15(14)5-4-8-20-17;2*3-2(4,5)1(6)7/h4-8,23H,9-13H2,1-3H3;2*(H,6,7)
InChIKeyJHFRABQVJWMXEF-UHFFFAOYSA-N
XLogP4.26
TPSA140.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.47
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[(8-hydroxyquinolin-5-yl)methyl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[2-(hydroxymethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 138471901
(2R)-2,3-diamino-1-[4-[(8-hydroxyquinolin-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 71515448
5-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]quinolin-8-ol
CID 171541715
ethyl 4-[[7-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-8-hydroxyquinolin-5-yl]methyl]piperazine-1-carboxylate
CID 3471245
tert-butyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carboxylate
CID 23441394
tritert-butyl 10-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118169351
methanol;5-[(4-methyl-1,4-diazepan-1-yl)methyl]quinolin-8-ol
CID 142849611
tert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate
CID 104933485
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid
CID 134348857
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118378621
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 131739918

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(8-hydroxyquinolin-5-yl)methyl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of tert-butyl 4-[(8-hydroxyquinolin-5-yl)methyl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 46742371) is tert-butyl 4-[(8-hydroxyquinolin-5-yl)methyl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for tert-butyl 4-[(8-hydroxyquinolin-5-yl)methyl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for tert-butyl 4-[(8-hydroxyquinolin-5-yl)methyl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) is CC(C)(C)OC(=O)N1CCN(Cc2ccc(O)c3ncccc23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 4-[(8-hydroxyquinolin-5-yl)methyl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JHFRABQVJWMXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3.2C2HF3O2/c1-19(2,3)25-18(24)22-11-9-21(10-12-22)13-14-6-7-16(23)17-15(14)5-4-8-20-17;2*3-2(4,5)1(6)7/h4-8,23H,9-13H2,1-3H3;2*(H,6,7).
What are the key properties of tert-butyl 4-[(8-hydroxyquinolin-5-yl)methyl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)?
tert-butyl 4-[(8-hydroxyquinolin-5-yl)methyl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 571.47 g/mol, XLogP of 4.26, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(8-hydroxyquinolin-5-yl)methyl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 46742371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).