tert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate

C22H26BrFN4O2S — CID 156892154

IUPACtert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate
SMILESCSc1nc2c(F)c(Br)c(C)cc2c2c1cnn2C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H26BrFN4O2S/c1-12-10-14-18(17(24)16(12)23)26-20(31-5)15-11-25-28(19(14)15)13-6-8-27(9-7-13)21(29)30-22(2,3)4/h10-11,13H,6-9H2,1-5H3
InChIKeyFQDWZESLCOZSGX-UHFFFAOYSA-N
MW509.45 g/mol
LogP6.09
Rot. Bonds2

About tert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate

tert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate (PubChem CID 156892154) has the molecular formula C22H26BrFN4O2S and a molecular weight of 509.45 g/mol. Its IUPAC name is tert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate
PubChem CID156892154
Molecular FormulaC22H26BrFN4O2S
Molecular Weight509.45 g/mol
Exact Mass508.09
IUPAC Nametert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate
SMILESCSc1nc2c(F)c(Br)c(C)cc2c2c1cnn2C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H26BrFN4O2S/c1-12-10-14-18(17(24)16(12)23)26-20(31-5)15-11-25-28(19(14)15)13-6-8-27(9-7-13)21(29)30-22(2,3)4/h10-11,13H,6-9H2,1-5H3
InChIKeyFQDWZESLCOZSGX-UHFFFAOYSA-N
XLogP6.09
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.45
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate (CID 156892154) is tert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate is CSc1nc2c(F)c(Br)c(C)cc2c2c1cnn2C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate?
The InChIKey is FQDWZESLCOZSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrFN4O2S/c1-12-10-14-18(17(24)16(12)23)26-20(31-5)15-11-25-28(19(14)15)13-6-8-27(9-7-13)21(29)30-22(2,3)4/h10-11,13H,6-9H2,1-5H3.
What are the key properties of tert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate has a molecular weight of 509.45 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7-bromo-6-fluoro-8-methyl-4-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 156892154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).