methyl 4-azido-8-tert-butylquinoline-3-carboxylate

C15H16N4O2 — CID 102614686

IUPACmethyl 4-azido-8-tert-butylquinoline-3-carboxylate
SMILESCOC(=O)c1cnc2c(C(C)(C)C)cccc2c1N=[N+]=[N-]
InChIInChI=1S/C15H16N4O2/c1-15(2,3)11-7-5-6-9-12(18-19-16)10(14(20)21-4)8-17-13(9)11/h5-8H,1-4H3
InChIKeyPZBULEXVTOSXGG-UHFFFAOYSA-N
MW284.32 g/mol
LogP4.26
Rot. Bonds2

About methyl 4-azido-8-tert-butylquinoline-3-carboxylate

methyl 4-azido-8-tert-butylquinoline-3-carboxylate (PubChem CID 102614686) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is methyl 4-azido-8-tert-butylquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-azido-8-tert-butylquinoline-3-carboxylate
PubChem CID102614686
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Namemethyl 4-azido-8-tert-butylquinoline-3-carboxylate
SMILESCOC(=O)c1cnc2c(C(C)(C)C)cccc2c1N=[N+]=[N-]
InChIInChI=1S/C15H16N4O2/c1-15(2,3)11-7-5-6-9-12(18-19-16)10(14(20)21-4)8-17-13(9)11/h5-8H,1-4H3
InChIKeyPZBULEXVTOSXGG-UHFFFAOYSA-N
XLogP4.26
TPSA87.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl 4-azido-7-bromo-1,8-naphthyridine-3-carboxylate
CID 102941646
methyl 4-azido-6-fluoro-8-methoxyquinoline-3-carboxylate
CID 102614668
methyl 4-azido-6-bromo-7,8-dichloroquinoline-3-carboxylate
CID 107792746
methyl 4-azido-6-chloro-7-fluoroquinoline-3-carboxylate
CID 102614732
methyl 4-azido-5,6,7-trifluoroquinoline-3-carboxylate
CID 102614678
3,8-ditert-butyl-4-methoxyquinoline
CID 129258195
methyl 4,8-dichloroquinoline-3-carboxylate
CID 112703942
methyl 4-azido-6-bromo-5,7-dimethylquinoline-3-carboxylate
CID 107577355
methyl 4-amino-8-ethoxyquinoline-3-carboxylate
CID 102614789
methyl 1-(2-methoxyethylamino)isoquinoline-4-carboxylate
CID 22581201
methyl 4-chloro-8-ethylquinoline-3-carboxylate
CID 102614374
methyl 8-bromo-4-(methylamino)quinoline-3-carboxylate
CID 102614849

Frequently Asked Questions

What is the IUPAC name of methyl 4-azido-8-tert-butylquinoline-3-carboxylate?
The IUPAC name of methyl 4-azido-8-tert-butylquinoline-3-carboxylate (CID 102614686) is methyl 4-azido-8-tert-butylquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-azido-8-tert-butylquinoline-3-carboxylate?
The canonical SMILES for methyl 4-azido-8-tert-butylquinoline-3-carboxylate is COC(=O)c1cnc2c(C(C)(C)C)cccc2c1N=[N+]=[N-].
What is the InChIKey of methyl 4-azido-8-tert-butylquinoline-3-carboxylate?
The InChIKey is PZBULEXVTOSXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-15(2,3)11-7-5-6-9-12(18-19-16)10(14(20)21-4)8-17-13(9)11/h5-8H,1-4H3.
What are the key properties of methyl 4-azido-8-tert-butylquinoline-3-carboxylate?
methyl 4-azido-8-tert-butylquinoline-3-carboxylate has a molecular weight of 284.32 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-azido-8-tert-butylquinoline-3-carboxylate is sourced from PubChem (CID 102614686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).