tert-butyl N-[3-[2-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxy-2,2-dimethylpropyl]carbamate

C25H28BrN5O3 — CID 67230058

IUPACtert-butyl N-[3-[2-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxy-2,2-dimethylpropyl]carbamate
SMILESCC(C)(CNC(=O)OC(C)(C)C)COc1cccc2ccc(-c3nnc4ccc(Br)cn34)nc12
InChIInChI=1S/C25H28BrN5O3/c1-24(2,3)34-23(32)27-14-25(4,5)15-33-19-8-6-7-16-9-11-18(28-21(16)19)22-30-29-20-12-10-17(26)13-31(20)22/h6-13H,14-15H2,1-5H3,(H,27,32)
InChIKeyDPNSQXOHZRGDHN-UHFFFAOYSA-N
MW526.44 g/mol
LogP5.64
Rot. Bonds6

About tert-butyl N-[3-[2-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxy-2,2-dimethylpropyl]carbamate

tert-butyl N-[3-[2-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxy-2,2-dimethylpropyl]carbamate (PubChem CID 67230058) has the molecular formula C25H28BrN5O3 and a molecular weight of 526.44 g/mol. Its IUPAC name is tert-butyl N-[3-[2-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxy-2,2-dimethylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxy-2,2-dimethylpropyl]carbamate
PubChem CID67230058
Molecular FormulaC25H28BrN5O3
Molecular Weight526.44 g/mol
Exact Mass525.14
IUPAC Nametert-butyl N-[3-[2-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxy-2,2-dimethylpropyl]carbamate
SMILESCC(C)(CNC(=O)OC(C)(C)C)COc1cccc2ccc(-c3nnc4ccc(Br)cn34)nc12
InChIInChI=1S/C25H28BrN5O3/c1-24(2,3)34-23(32)27-14-25(4,5)15-33-19-8-6-7-16-9-11-18(28-21(16)19)22-30-29-20-12-10-17(26)13-31(20)22/h6-13H,14-15H2,1-5H3,(H,27,32)
InChIKeyDPNSQXOHZRGDHN-UHFFFAOYSA-N
XLogP5.64
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.44
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[3-[2-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxy-2,2-dimethylpropyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[6-[(1R)-2,2,2-trifluoro-1-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxyethyl acetate
CID 86707528
tert-butyl (4S,5S)-4-[2-(6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxy-5-fluoroazepane-1-carboxylate
CID 67229604
8-(cyclopentylmethoxy)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinoline
CID 58303665
(2R)-1-[2-[6-[(1R)-2,2,2-trifluoro-1-(3-iminopyrrolidin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxypropan-2-ol
CID 162590938
formic acid;(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-[(2R)-2-methoxypropoxy]quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
CID 118510373
tert-butyl N-[2-(quinolin-8-ylmethylamino)propyl]carbamate
CID 103390582
methyl 2,2-dimethyl-3-quinolin-8-yloxypropanoate
CID 79622266
N-(2,2-dimethylpropyl)-2-quinolin-8-yloxyacetamide
CID 99820790
tert-butyl N-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]methyl]carbamate
CID 139028210
1-(6-bromo-2-methylimidazo[1,2-a]pyridin-3-yl)ethanone
CID 21345663
8-[(3-fluoroazetidin-3-yl)methoxy]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinoline;dihydrochloride
CID 67233383
tert-butyl N-[3-(2-hydroxy-2-methylpropoxy)-2,2-dimethylpropyl]carbamate
CID 123711756

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxy-2,2-dimethylpropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxy-2,2-dimethylpropyl]carbamate (CID 67230058) is tert-butyl N-[3-[2-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxy-2,2-dimethylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxy-2,2-dimethylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxy-2,2-dimethylpropyl]carbamate is CC(C)(CNC(=O)OC(C)(C)C)COc1cccc2ccc(-c3nnc4ccc(Br)cn34)nc12.
What is the InChIKey of tert-butyl N-[3-[2-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxy-2,2-dimethylpropyl]carbamate?
The InChIKey is DPNSQXOHZRGDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN5O3/c1-24(2,3)34-23(32)27-14-25(4,5)15-33-19-8-6-7-16-9-11-18(28-21(16)19)22-30-29-20-12-10-17(26)13-31(20)22/h6-13H,14-15H2,1-5H3,(H,27,32).
What are the key properties of tert-butyl N-[3-[2-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxy-2,2-dimethylpropyl]carbamate?
tert-butyl N-[3-[2-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxy-2,2-dimethylpropyl]carbamate has a molecular weight of 526.44 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxy-2,2-dimethylpropyl]carbamate is sourced from PubChem (CID 67230058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).