tert-butyl 3-[(3-amino-6-bromoquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C21H27BrN4O2 — CID 118101777

IUPACtert-butyl 3-[(3-amino-6-bromoquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(Nc1c(N)cnc3ccc(Br)cc13)C2
InChIInChI=1S/C21H27BrN4O2/c1-21(2,3)28-20(27)26-14-5-6-15(26)10-13(9-14)25-19-16-8-12(22)4-7-18(16)24-11-17(19)23/h4,7-8,11,13-15H,5-6,9-10,23H2,1-3H3,(H,24,25)
InChIKeyOBKUHZYPUZHXIG-UHFFFAOYSA-N
MW447.38 g/mol
LogP4.92
Rot. Bonds2

About tert-butyl 3-[(3-amino-6-bromoquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[(3-amino-6-bromoquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 118101777) has the molecular formula C21H27BrN4O2 and a molecular weight of 447.38 g/mol. Its IUPAC name is tert-butyl 3-[(3-amino-6-bromoquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-amino-6-bromoquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID118101777
Molecular FormulaC21H27BrN4O2
Molecular Weight447.38 g/mol
Exact Mass446.13
IUPAC Nametert-butyl 3-[(3-amino-6-bromoquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(Nc1c(N)cnc3ccc(Br)cc13)C2
InChIInChI=1S/C21H27BrN4O2/c1-21(2,3)28-20(27)26-14-5-6-15(26)10-13(9-14)25-19-16-8-12(22)4-7-18(16)24-11-17(19)23/h4,7-8,11,13-15H,5-6,9-10,23H2,1-3H3,(H,24,25)
InChIKeyOBKUHZYPUZHXIG-UHFFFAOYSA-N
XLogP4.92
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[(3-amino-6-bromoquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

6-Bromo-4-(piperazin-1-yl)quinoline
CID 17040080
2-(5-bromo-1H-indol-1-yl)-N-(((1S,9aR)-octahydro-1H-quinolizin-1-yl)methyl)acetamide
CID 42506619
3-(5-bromo-1H-indol-1-yl)-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]propanamide
CID 42507307
N-[[1-(6-bromoquinolin-4-yl)piperidin-4-yl]methyl]acetamide
CID 51130776
tert-butyl 4-(5-bromo-1H-indol-3-yl)piperidine-1-carboxylate
CID 58512411
2-[(6-bromoquinolin-4-yl)amino]-N-ethylacetamide
CID 86802927
Tert-butyl 1-(4-(dimethylamino)-6-fluoro-3-(pyridin-2-yl)quinolin-2-yl)ethylcarbamate
CID 59634690
tert-butyl 4-(5-bromo-6-fluoro-1H-indol-1-yl)piperidine-1-carboxylate
CID 68279586
Tert-butyl 4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylate
CID 117876245
(3S,4S)-tert-butyl 4-((6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino)-3-fluoropiperidine-1-carboxylate
CID 117876247
Tert-butyl 4-[(3-amino-6-bromo-7-fluoroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylate
CID 117876728
Tert-butyl (3S,4S)-4-((3-amino-6-bromo-7-fluoroquinolin-4-YL)amino)-3-fluoropiperidine-1-carboxylate
CID 117876729

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-amino-6-bromoquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[(3-amino-6-bromoquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 118101777) is tert-butyl 3-[(3-amino-6-bromoquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-amino-6-bromoquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-amino-6-bromoquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(Nc1c(N)cnc3ccc(Br)cc13)C2.
What is the InChIKey of tert-butyl 3-[(3-amino-6-bromoquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is OBKUHZYPUZHXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN4O2/c1-21(2,3)28-20(27)26-14-5-6-15(26)10-13(9-14)25-19-16-8-12(22)4-7-18(16)24-11-17(19)23/h4,7-8,11,13-15H,5-6,9-10,23H2,1-3H3,(H,24,25).
What are the key properties of tert-butyl 3-[(3-amino-6-bromoquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[(3-amino-6-bromoquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 447.38 g/mol, XLogP of 4.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-amino-6-bromoquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 118101777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).