methyl 1-[[4-bromo-6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]azetidine-3-carboxylate

C25H33BrN2O3 — CID 70498365

IUPACmethyl 1-[[4-bromo-6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2cc(Br)c3cc(OC4CCC(C(C)(C)C)CC4)ccc3n2)C1
InChIInChI=1S/C25H33BrN2O3/c1-25(2,3)17-5-7-19(8-6-17)31-20-9-10-23-21(12-20)22(26)11-18(27-23)15-28-13-16(14-28)24(29)30-4/h9-12,16-17,19H,5-8,13-15H2,1-4H3
InChIKeyAOXORQVMHWZTGR-UHFFFAOYSA-N
MW489.45 g/mol
LogP5.59
Rot. Bonds5

About methyl 1-[[4-bromo-6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]azetidine-3-carboxylate

methyl 1-[[4-bromo-6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]azetidine-3-carboxylate (PubChem CID 70498365) has the molecular formula C25H33BrN2O3 and a molecular weight of 489.45 g/mol. Its IUPAC name is methyl 1-[[4-bromo-6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-bromo-6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]azetidine-3-carboxylate
PubChem CID70498365
Molecular FormulaC25H33BrN2O3
Molecular Weight489.45 g/mol
Exact Mass488.17
IUPAC Namemethyl 1-[[4-bromo-6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2cc(Br)c3cc(OC4CCC(C(C)(C)C)CC4)ccc3n2)C1
InChIInChI=1S/C25H33BrN2O3/c1-25(2,3)17-5-7-19(8-6-17)31-20-9-10-23-21(12-20)22(26)11-18(27-23)15-28-13-16(14-28)24(29)30-4/h9-12,16-17,19H,5-8,13-15H2,1-4H3
InChIKeyAOXORQVMHWZTGR-UHFFFAOYSA-N
XLogP5.59
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.45
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-[[4-bromo-6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]azetidine-3-carboxylate with MolForge

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Related Compounds

1-[[6-(4-tert-butylcyclohexyl)oxy-4-cyclopropylquinolin-2-yl]methyl]azetidine-3-carboxylic acid
CID 70497455
methyl 1-[[6-[4-(2-methoxypropan-2-yl)cyclohexyl]oxynaphthalen-2-yl]methyl]azetidine-3-carboxylate
CID 66926452
1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid;methane;methyl 1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]pyrrolidine-3-carboxylate
CID 159481087
[1-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]piperidin-4-yl] hydrogen carbonate
CID 122471506
3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid;methyl 3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylate
CID 159092343
4-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 73052786
trans-(1S,2S)-2-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methylamino]cyclohexane-1-carboxylic acid
CID 70497622
ethyl (3R)-1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-3-carboxylate
CID 66926766
1-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]ethyl]pyrrolidine-3-carboxylic acid
CID 70496927
1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-1-yl]methyl]piperidine-4-carboxylic acid
CID 73292615
ethyl 1-[[6-[4-(trifluoromethyl)cyclohexyl]oxyquinolin-2-yl]methyl]piperidine-4-carboxylate;1-[[6-[4-(trifluoromethyl)cyclohexyl]oxyquinolin-2-yl]methyl]piperidine-4-carboxylic acid
CID 158808959
3-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-ylamino]propanoic acid
CID 70496663

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-bromo-6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]azetidine-3-carboxylate?
The IUPAC name of methyl 1-[[4-bromo-6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]azetidine-3-carboxylate (CID 70498365) is methyl 1-[[4-bromo-6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-[[4-bromo-6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]azetidine-3-carboxylate?
The canonical SMILES for methyl 1-[[4-bromo-6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]azetidine-3-carboxylate is COC(=O)C1CN(Cc2cc(Br)c3cc(OC4CCC(C(C)(C)C)CC4)ccc3n2)C1.
What is the InChIKey of methyl 1-[[4-bromo-6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]azetidine-3-carboxylate?
The InChIKey is AOXORQVMHWZTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN2O3/c1-25(2,3)17-5-7-19(8-6-17)31-20-9-10-23-21(12-20)22(26)11-18(27-23)15-28-13-16(14-28)24(29)30-4/h9-12,16-17,19H,5-8,13-15H2,1-4H3.
What are the key properties of methyl 1-[[4-bromo-6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]azetidine-3-carboxylate?
methyl 1-[[4-bromo-6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]azetidine-3-carboxylate has a molecular weight of 489.45 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-bromo-6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]azetidine-3-carboxylate is sourced from PubChem (CID 70498365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).