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

C20H23BrN4O3 — CID 118101742

IUPACtert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate
SMILESCn1c(=O)n(C2CCN(C(=O)OC(C)(C)C)C2)c2c3cc(Br)ccc3ncc21
InChIInChI=1S/C20H23BrN4O3/c1-20(2,3)28-19(27)24-8-7-13(11-24)25-17-14-9-12(21)5-6-15(14)22-10-16(17)23(4)18(25)26/h5-6,9-10,13H,7-8,11H2,1-4H3
InChIKeyKXHYMZONYYAYCT-UHFFFAOYSA-N
MW447.33 g/mol
LogP3.83
Rot. Bonds1

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

tert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate (PubChem CID 118101742) has the molecular formula C20H23BrN4O3 and a molecular weight of 447.33 g/mol. Its IUPAC name is tert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate
PubChem CID118101742
Molecular FormulaC20H23BrN4O3
Molecular Weight447.33 g/mol
Exact Mass446.10
IUPAC Nametert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate
SMILESCn1c(=O)n(C2CCN(C(=O)OC(C)(C)C)C2)c2c3cc(Br)ccc3ncc21
InChIInChI=1S/C20H23BrN4O3/c1-20(2,3)28-19(27)24-8-7-13(11-24)25-17-14-9-12(21)5-6-15(14)22-10-16(17)23(4)18(25)26/h5-6,9-10,13H,7-8,11H2,1-4H3
InChIKeyKXHYMZONYYAYCT-UHFFFAOYSA-N
XLogP3.83
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 53.83
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)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate (CID 118101742) is tert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate is Cn1c(=O)n(C2CCN(C(=O)OC(C)(C)C)C2)c2c3cc(Br)ccc3ncc21.
What is the InChIKey of tert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is KXHYMZONYYAYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4O3/c1-20(2,3)28-19(27)24-8-7-13(11-24)25-17-14-9-12(21)5-6-15(14)22-10-16(17)23(4)18(25)26/h5-6,9-10,13H,7-8,11H2,1-4H3.
What are the key properties of tert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate?
tert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 447.33 g/mol, XLogP of 3.83, 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)pyrrolidine-1-carboxylate is sourced from PubChem (CID 118101742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).