6-bromo-2-(4-tert-butylphenyl)-N-cyclooctylquinoline-4-carboxamide

C28H33BrN2O — CID 3361283

IUPAC6-bromo-2-(4-tert-butylphenyl)-N-cyclooctylquinoline-4-carboxamide
SMILESCC(C)(C)c1ccc(-c2cc(C(=O)NC3CCCCCCC3)c3cc(Br)ccc3n2)cc1
InChIInChI=1S/C28H33BrN2O/c1-28(2,3)20-13-11-19(12-14-20)26-18-24(23-17-21(29)15-16-25(23)31-26)27(32)30-22-9-7-5-4-6-8-10-22/h11-18,22H,4-10H2,1-3H3,(H,30,32)
InChIKeyIKQQFZAOENBVFJ-UHFFFAOYSA-N
MW493.49 g/mol
LogP7.80
Rot. Bonds3

About 6-bromo-2-(4-tert-butylphenyl)-N-cyclooctylquinoline-4-carboxamide

6-bromo-2-(4-tert-butylphenyl)-N-cyclooctylquinoline-4-carboxamide (PubChem CID 3361283) has the molecular formula C28H33BrN2O and a molecular weight of 493.49 g/mol. Its IUPAC name is 6-bromo-2-(4-tert-butylphenyl)-N-cyclooctylquinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-2-(4-tert-butylphenyl)-N-cyclooctylquinoline-4-carboxamide
PubChem CID3361283
Molecular FormulaC28H33BrN2O
Molecular Weight493.49 g/mol
Exact Mass492.18
IUPAC Name6-bromo-2-(4-tert-butylphenyl)-N-cyclooctylquinoline-4-carboxamide
SMILESCC(C)(C)c1ccc(-c2cc(C(=O)NC3CCCCCCC3)c3cc(Br)ccc3n2)cc1
InChIInChI=1S/C28H33BrN2O/c1-28(2,3)20-13-11-19(12-14-20)26-18-24(23-17-21(29)15-16-25(23)31-26)27(32)30-22-9-7-5-4-6-8-10-22/h11-18,22H,4-10H2,1-3H3,(H,30,32)
InChIKeyIKQQFZAOENBVFJ-UHFFFAOYSA-N
XLogP7.80
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-cyclohexyl-2-(3,4-dimethylphenyl)-6-fluoroquinoline-4-carboxamide
CID 42750152
6-bromo-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-(4-hydroxyphenyl)quinoline-4-carboxamide
CID 135647823
N-cyclododecyl-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxamide
CID 4287408
[6-bromo-2-(4-tert-butylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 3712808
1-cyclohexyl-3-[(2-phenylquinoline-4-carbonyl)amino]urea
CID 3285527
methyl 2-[[6-bromo-2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4188665
N-(2-adamantyl)-6-bromo-2-pyridin-4-ylquinoline-4-carboxamide
CID 2220478
N-cyclohexyl-2-pyridin-2-ylquinoline-4-carboxamide
CID 757634
N-cyclohexyl-2-(2-fluorophenyl)-6-methylquinoline-4-carboxamide
CID 42749913
6-bromo-N-(2-cyclobutyloxyethyl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 166216690
N-cyclopentyl-2-pyridin-2-ylquinoline-4-carboxamide
CID 4232578
N-cyclohexyl-6-methyl-2-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]quinoline-4-carboxamide
CID 46323629

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(4-tert-butylphenyl)-N-cyclooctylquinoline-4-carboxamide?
The IUPAC name of 6-bromo-2-(4-tert-butylphenyl)-N-cyclooctylquinoline-4-carboxamide (CID 3361283) is 6-bromo-2-(4-tert-butylphenyl)-N-cyclooctylquinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-2-(4-tert-butylphenyl)-N-cyclooctylquinoline-4-carboxamide?
The canonical SMILES for 6-bromo-2-(4-tert-butylphenyl)-N-cyclooctylquinoline-4-carboxamide is CC(C)(C)c1ccc(-c2cc(C(=O)NC3CCCCCCC3)c3cc(Br)ccc3n2)cc1.
What is the InChIKey of 6-bromo-2-(4-tert-butylphenyl)-N-cyclooctylquinoline-4-carboxamide?
The InChIKey is IKQQFZAOENBVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrN2O/c1-28(2,3)20-13-11-19(12-14-20)26-18-24(23-17-21(29)15-16-25(23)31-26)27(32)30-22-9-7-5-4-6-8-10-22/h11-18,22H,4-10H2,1-3H3,(H,30,32).
What are the key properties of 6-bromo-2-(4-tert-butylphenyl)-N-cyclooctylquinoline-4-carboxamide?
6-bromo-2-(4-tert-butylphenyl)-N-cyclooctylquinoline-4-carboxamide has a molecular weight of 493.49 g/mol, XLogP of 7.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(4-tert-butylphenyl)-N-cyclooctylquinoline-4-carboxamide is sourced from PubChem (CID 3361283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).