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

C21H25BrN4O3 — CID 144847127

IUPACtert-butyl (3S)-3-(8-bromo-3-ethyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate
SMILESCCn1c(=O)n([C@H]2CCN(C(=O)OC(C)(C)C)C2)c2c3cc(Br)ccc3ncc21
InChIInChI=1S/C21H25BrN4O3/c1-5-25-17-11-23-16-7-6-13(22)10-15(16)18(17)26(19(25)27)14-8-9-24(12-14)20(28)29-21(2,3)4/h6-7,10-11,14H,5,8-9,12H2,1-4H3/t14-/m0/s1
InChIKeyCBTJWNPWXAHEAU-AWEZNQCLSA-N
MW461.36 g/mol
LogP4.32
Rot. Bonds2

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

tert-butyl (3S)-3-(8-bromo-3-ethyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate (PubChem CID 144847127) has the molecular formula C21H25BrN4O3 and a molecular weight of 461.36 g/mol. Its IUPAC name is tert-butyl (3S)-3-(8-bromo-3-ethyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(8-bromo-3-ethyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate
PubChem CID144847127
Molecular FormulaC21H25BrN4O3
Molecular Weight461.36 g/mol
Exact Mass460.11
IUPAC Nametert-butyl (3S)-3-(8-bromo-3-ethyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate
SMILESCCn1c(=O)n([C@H]2CCN(C(=O)OC(C)(C)C)C2)c2c3cc(Br)ccc3ncc21
InChIInChI=1S/C21H25BrN4O3/c1-5-25-17-11-23-16-7-6-13(22)10-15(16)18(17)26(19(25)27)14-8-9-24(12-14)20(28)29-21(2,3)4/h6-7,10-11,14H,5,8-9,12H2,1-4H3/t14-/m0/s1
InChIKeyCBTJWNPWXAHEAU-AWEZNQCLSA-N
XLogP4.32
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S)-3-(8-bromo-3-ethyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate;methane
CID 162087529
tert-butyl 3-(7-bromo-1-hydroxy-3-oxoisoquinolin-2-yl)pyrrolidine-1-carboxylate
CID 90985024
tert-butyl (3R)-3-(5-bromo-2-oxo-3H-benzimidazol-1-yl)pyrrolidine-1-carboxylate
CID 72942826
tert-butyl (3S)-3-[5-bromo-3-(hydroxymethyl)indazol-1-yl]pyrrolidine-1-carboxylate
CID 170559824
methyl 5-bromo-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]indazole-3-carboxylate
CID 170559738
tert-butyl 3-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]piperidine-1-carboxylate
CID 90182434
tert-butyl 4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]piperidine-1-carboxylate
CID 164529534
tert-butyl (3S)-3-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate
CID 124704146
tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629441
tert-butyl (2S,4R)-4-(8-bromo-2-cyclopropylimidazo[4,5-c]quinolin-1-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 178069473
tert-butyl 4-(7-bromo-2-methyl-4-oxoquinazolin-3-yl)piperidine-1-carboxylate
CID 156889220
tert-butyl 3-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrrolidine-1-carboxylate
CID 176563472

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(8-bromo-3-ethyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(8-bromo-3-ethyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate (CID 144847127) is tert-butyl (3S)-3-(8-bromo-3-ethyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(8-bromo-3-ethyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(8-bromo-3-ethyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate is CCn1c(=O)n([C@H]2CCN(C(=O)OC(C)(C)C)C2)c2c3cc(Br)ccc3ncc21.
What is the InChIKey of tert-butyl (3S)-3-(8-bromo-3-ethyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is CBTJWNPWXAHEAU-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25BrN4O3/c1-5-25-17-11-23-16-7-6-13(22)10-15(16)18(17)26(19(25)27)14-8-9-24(12-14)20(28)29-21(2,3)4/h6-7,10-11,14H,5,8-9,12H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(8-bromo-3-ethyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(8-bromo-3-ethyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 461.36 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(8-bromo-3-ethyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 144847127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).