tert-butyl 7-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-5-azaspiro[3.4]octane-5-carboxylate

C21H28BrClN2O2 — CID 164871284

IUPACtert-butyl 7-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-5-azaspiro[3.4]octane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2CCCc3cc(Cl)cc(Br)c32)CC12CCC2
InChIInChI=1S/C21H28BrClN2O2/c1-20(2,3)27-19(26)25-13-16(12-21(25)7-5-8-21)24-9-4-6-14-10-15(23)11-17(22)18(14)24/h10-11,16H,4-9,12-13H2,1-3H3
InChIKeyMEDXZRUDJNNDOG-UHFFFAOYSA-N
MW455.82 g/mol
LogP5.79
Rot. Bonds1

About tert-butyl 7-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-5-azaspiro[3.4]octane-5-carboxylate

tert-butyl 7-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-5-azaspiro[3.4]octane-5-carboxylate (PubChem CID 164871284) has the molecular formula C21H28BrClN2O2 and a molecular weight of 455.82 g/mol. Its IUPAC name is tert-butyl 7-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-5-azaspiro[3.4]octane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-5-azaspiro[3.4]octane-5-carboxylate
PubChem CID164871284
Molecular FormulaC21H28BrClN2O2
Molecular Weight455.82 g/mol
Exact Mass454.10
IUPAC Nametert-butyl 7-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-5-azaspiro[3.4]octane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2CCCc3cc(Cl)cc(Br)c32)CC12CCC2
InChIInChI=1S/C21H28BrClN2O2/c1-20(2,3)27-19(26)25-13-16(12-21(25)7-5-8-21)24-9-4-6-14-10-15(23)11-17(22)18(14)24/h10-11,16H,4-9,12-13H2,1-3H3
InChIKeyMEDXZRUDJNNDOG-UHFFFAOYSA-N
XLogP5.79
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.82
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 7-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-5-azaspiro[3.4]octane-5-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)azetidine-1-carboxylate
CID 170428843
tert-butyl (2S,4S)-4-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 170428814
tert-butyl 3-[8-bromo-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate
CID 170429256
tert-butyl 3-(8-bromo-6-chloro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1-carboxylate
CID 164871469
1-(azepan-4-yl)-8-bromo-6-chloro-3,4-dihydro-2H-quinoline
CID 164871940
tert-butyl (2R,4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-(methoxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 164871653
(7S)-7-[6-chloro-8-[2-(methylsulfonyloxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-5-azaspiro[3.4]octane-5-carboxylic acid
CID 170428859
1-O-tert-butyl 2-O-methyl (2R,4R)-4-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpyrrolidine-1,2-dicarboxylate
CID 171575125
tert-butyl (2S,4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 170428973
tert-butyl 3-[8-[2-(bromomethyl)thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]azetidine-1-carboxylate
CID 171574939
tert-butyl (10R,15S)-7-(3,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate
CID 23541954
1-[(2-methylpropan-2-yl)oxycarbonyl]-1-azaspiro[4.4]nonane-3-carboxylic acid
CID 139022581

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-5-azaspiro[3.4]octane-5-carboxylate?
The IUPAC name of tert-butyl 7-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-5-azaspiro[3.4]octane-5-carboxylate (CID 164871284) is tert-butyl 7-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-5-azaspiro[3.4]octane-5-carboxylate.
What is the SMILES notation for tert-butyl 7-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-5-azaspiro[3.4]octane-5-carboxylate?
The canonical SMILES for tert-butyl 7-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-5-azaspiro[3.4]octane-5-carboxylate is CC(C)(C)OC(=O)N1CC(N2CCCc3cc(Cl)cc(Br)c32)CC12CCC2.
What is the InChIKey of tert-butyl 7-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-5-azaspiro[3.4]octane-5-carboxylate?
The InChIKey is MEDXZRUDJNNDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrClN2O2/c1-20(2,3)27-19(26)25-13-16(12-21(25)7-5-8-21)24-9-4-6-14-10-15(23)11-17(22)18(14)24/h10-11,16H,4-9,12-13H2,1-3H3.
What are the key properties of tert-butyl 7-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-5-azaspiro[3.4]octane-5-carboxylate?
tert-butyl 7-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-5-azaspiro[3.4]octane-5-carboxylate has a molecular weight of 455.82 g/mol, XLogP of 5.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-5-azaspiro[3.4]octane-5-carboxylate is sourced from PubChem (CID 164871284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).