tert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C23H27BrN4O3 — CID 118101736

IUPACtert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCn1c(=O)n(C2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2c3cc(Br)ccc3ncc21
InChIInChI=1S/C23H27BrN4O3/c1-23(2,3)31-22(30)27-14-6-7-15(27)11-16(10-14)28-20-17-9-13(24)5-8-18(17)25-12-19(20)26(4)21(28)29/h5,8-9,12,14-16H,6-7,10-11H2,1-4H3
InChIKeyBBLAZUQXPTYGAD-UHFFFAOYSA-N
MW487.40 g/mol
LogP4.75
Rot. Bonds1

About tert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 118101736) has the molecular formula C23H27BrN4O3 and a molecular weight of 487.40 g/mol. Its IUPAC name is tert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID118101736
Molecular FormulaC23H27BrN4O3
Molecular Weight487.40 g/mol
Exact Mass486.13
IUPAC Nametert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCn1c(=O)n(C2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2c3cc(Br)ccc3ncc21
InChIInChI=1S/C23H27BrN4O3/c1-23(2,3)31-22(30)27-14-6-7-15(27)11-16(10-14)28-20-17-9-13(24)5-8-18(17)25-12-19(20)26(4)21(28)29/h5,8-9,12,14-16H,6-7,10-11H2,1-4H3
InChIKeyBBLAZUQXPTYGAD-UHFFFAOYSA-N
XLogP4.75
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.40
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 118101736) is tert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is Cn1c(=O)n(C2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2c3cc(Br)ccc3ncc21.
What is the InChIKey of tert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is BBLAZUQXPTYGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4O3/c1-23(2,3)31-22(30)27-14-6-7-15(27)11-16(10-14)28-20-17-9-13(24)5-8-18(17)25-12-19(20)26(4)21(28)29/h5,8-9,12,14-16H,6-7,10-11H2,1-4H3.
What are the key properties of tert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 487.40 g/mol, XLogP of 4.75, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 118101736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).