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

C40H48Br2N8O6 — CID 162087529

IUPACtert-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
SMILESC.CC(C)(C)OC(=O)N1CC[C@@H](n2c(=O)[nH]c3cnc4ccc(Br)cc4c32)C1.Cn1c(=O)n([C@@H]2CCN(C(=O)OC(C)(C)C)C2)c2c3cc(Br)ccc3ncc21
InChIInChI=1S/C20H23BrN4O3.C19H21BrN4O3.CH4/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;1-19(2,3)27-18(26)23-7-6-12(10-23)24-16-13-8-11(20)4-5-14(13)21-9-15(16)22-17(24)25;/h5-6,9-10,13H,7-8,11H2,1-4H3;4-5,8-9,12H,6-7,10H2,1-3H3,(H,22,25);1H4/t13-;12-;/m11./s1
InChIKeyZDDZWWFCVUXISO-CUFXEYFYSA-N
MW896.68 g/mol
LogP8.29
Rot. Bonds2

About 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

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 (PubChem CID 162087529) has the molecular formula C40H48Br2N8O6 and a molecular weight of 896.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID162087529
Molecular FormulaC40H48Br2N8O6
Molecular Weight896.68 g/mol
Exact Mass894.21
IUPAC Nametert-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
SMILESC.CC(C)(C)OC(=O)N1CC[C@@H](n2c(=O)[nH]c3cnc4ccc(Br)cc4c32)C1.Cn1c(=O)n([C@@H]2CCN(C(=O)OC(C)(C)C)C2)c2c3cc(Br)ccc3ncc21
InChIInChI=1S/C20H23BrN4O3.C19H21BrN4O3.CH4/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;1-19(2,3)27-18(26)23-7-6-12(10-23)24-16-13-8-11(20)4-5-14(13)21-9-15(16)22-17(24)25;/h5-6,9-10,13H,7-8,11H2,1-4H3;4-5,8-9,12H,6-7,10H2,1-3H3,(H,22,25);1H4/t13-;12-;/m11./s1
InChIKeyZDDZWWFCVUXISO-CUFXEYFYSA-N
XLogP8.29
TPSA149.58 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.68
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

tert-butyl (3S)-3-(8-bromo-3-ethyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate
CID 144847127
tert-butyl (3R)-3-(5-bromo-2-oxo-3H-benzimidazol-1-yl)pyrrolidine-1-carboxylate
CID 72942826
tert-butyl 3-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]piperidine-1-carboxylate
CID 90182434
4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)cyclohexane-1-carboxylic acid
CID 122552647
8-bromo-1-(3-methoxycyclopentyl)-3H-imidazo[4,5-c]quinolin-2-one
CID 123265090
tert-butyl 3-(7-bromo-1-hydroxy-3-oxoisoquinolin-2-yl)pyrrolidine-1-carboxylate
CID 90985024
tert-butyl (3R)-3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]pyrrolidine-1-carboxylate;1-cyclopentyl-3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one;deuterioethane;methane;methanesulfonyl chloride;3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-one;hydrochloride
CID 159241203
tert-butyl (3S)-3-[2-oxo-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-3-yl]pyrrolidine-1-carboxylate
CID 70015338
tert-butyl 4-[8-(1H-indazol-4-yl)-3-methyl-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]piperidine-1-carboxylate
CID 67348294
[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)cyclohexyl]methyl N-methylcarbamate
CID 138470098
2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-N-cyclopropyl-2-methylpropanamide
CID 174687723
8-bromo-1-[(3R)-oxan-3-yl]-3H-imidazo[4,5-c]quinolin-2-one
CID 118523352

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(C)(C)OC(=O)N1CC[C@@H](n2c(=O)[nH]c3cnc4ccc(Br)cc4c32)C1.Cn1c(=O)n([C@@H]2CCN(C(=O)OC(C)(C)C)C2)c2c3cc(Br)ccc3ncc21.
What is the InChIKey of 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?
The InChIKey is ZDDZWWFCVUXISO-CUFXEYFYSA-N. The full InChI is InChI=1S/C20H23BrN4O3.C19H21BrN4O3.CH4/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;1-19(2,3)27-18(26)23-7-6-12(10-23)24-16-13-8-11(20)4-5-14(13)21-9-15(16)22-17(24)25;/h5-6,9-10,13H,7-8,11H2,1-4H3;4-5,8-9,12H,6-7,10H2,1-3H3,(H,22,25);1H4/t13-;12-;/m11./s1.
What are the key properties of 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?
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 has a molecular weight of 896.68 g/mol, XLogP of 8.29, 2 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162087529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).