6-ethynyl-3-methyl-N-(4-methyl-1-bicyclo[2.2.2]octanyl)-2-phenylquinoline-4-carboxamide

C28H28N2O — CID 122539423

IUPAC6-ethynyl-3-methyl-N-(4-methyl-1-bicyclo[2.2.2]octanyl)-2-phenylquinoline-4-carboxamide
SMILESC#Cc1ccc2nc(-c3ccccc3)c(C)c(C(=O)NC34CCC(C)(CC3)CC4)c2c1
InChIInChI=1S/C28H28N2O/c1-4-20-10-11-23-22(18-20)24(19(2)25(29-23)21-8-6-5-7-9-21)26(31)30-28-15-12-27(3,13-16-28)14-17-28/h1,5-11,18H,12-17H2,2-3H3,(H,30,31)
InChIKeyOUFJEBGJBZGBET-UHFFFAOYSA-N
MW408.55 g/mol
LogP6.03
Rot. Bonds3

About 6-ethynyl-3-methyl-N-(4-methyl-1-bicyclo[2.2.2]octanyl)-2-phenylquinoline-4-carboxamide

6-ethynyl-3-methyl-N-(4-methyl-1-bicyclo[2.2.2]octanyl)-2-phenylquinoline-4-carboxamide (PubChem CID 122539423) has the molecular formula C28H28N2O and a molecular weight of 408.55 g/mol. Its IUPAC name is 6-ethynyl-3-methyl-N-(4-methyl-1-bicyclo[2.2.2]octanyl)-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound Name6-ethynyl-3-methyl-N-(4-methyl-1-bicyclo[2.2.2]octanyl)-2-phenylquinoline-4-carboxamide
PubChem CID122539423
Molecular FormulaC28H28N2O
Molecular Weight408.55 g/mol
Exact Mass408.22
IUPAC Name6-ethynyl-3-methyl-N-(4-methyl-1-bicyclo[2.2.2]octanyl)-2-phenylquinoline-4-carboxamide
SMILESC#Cc1ccc2nc(-c3ccccc3)c(C)c(C(=O)NC34CCC(C)(CC3)CC4)c2c1
InChIInChI=1S/C28H28N2O/c1-4-20-10-11-23-22(18-20)24(19(2)25(29-23)21-8-6-5-7-9-21)26(31)30-28-15-12-27(3,13-16-28)14-17-28/h1,5-11,18H,12-17H2,2-3H3,(H,30,31)
InChIKeyOUFJEBGJBZGBET-UHFFFAOYSA-N
XLogP6.03
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-ethynyl-3-methyl-N-(4-methyl-1-bicyclo[2.2.2]octanyl)-2-phenylquinoline-4-carboxamide with MolForge

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Related Compounds

methyl 6-ethynyl-3-methyl-2-phenylquinoline-4-carboxylate
CID 122539418
4-[[3-methyl-2-phenyl-6-(trifluoromethylsulfanyl)quinoline-4-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 122551225
N-(1-bicyclo[2.2.2]octanyl)-3-methyl-2-phenyl-6-(trifluoromethylsulfanyl)quinoline-4-carboxamide
CID 122539442
6-bromo-3-methyl-N-[4-(3H-1,2,3,5-oxathiadiazol-4-yl)-1-bicyclo[2.2.2]octanyl]-2-phenylquinoline-4-carboxamide
CID 130424882
4-[[6-bromo-2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 122551211
4-[(6-bromo-3-hydroxy-2-phenylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 134229672
methyl 4-[(6-bromo-3-methyl-2-thiophen-2-ylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylate
CID 122551192
(3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[cyclobutyl(methyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 176682893
(3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chlorophenyl)bicyclo[2.2.2]octane-1-carboxylic acid
CID 176682806
tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-oxobicyclo[2.2.2]octane-1-carboxylate
CID 176682772
3-chloro-6-methyl-2-phenyl-N-[4-(2H-tetrazol-5-yl)-1-bicyclo[2.2.2]octanyl]quinoline-4-carboxamide
CID 130424815
6-bromo-N-(2,6-dimethylphenyl)-3-methyl-2-phenylquinoline-4-carboxamide
CID 163338403

Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-3-methyl-N-(4-methyl-1-bicyclo[2.2.2]octanyl)-2-phenylquinoline-4-carboxamide?
The IUPAC name of 6-ethynyl-3-methyl-N-(4-methyl-1-bicyclo[2.2.2]octanyl)-2-phenylquinoline-4-carboxamide (CID 122539423) is 6-ethynyl-3-methyl-N-(4-methyl-1-bicyclo[2.2.2]octanyl)-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for 6-ethynyl-3-methyl-N-(4-methyl-1-bicyclo[2.2.2]octanyl)-2-phenylquinoline-4-carboxamide?
The canonical SMILES for 6-ethynyl-3-methyl-N-(4-methyl-1-bicyclo[2.2.2]octanyl)-2-phenylquinoline-4-carboxamide is C#Cc1ccc2nc(-c3ccccc3)c(C)c(C(=O)NC34CCC(C)(CC3)CC4)c2c1.
What is the InChIKey of 6-ethynyl-3-methyl-N-(4-methyl-1-bicyclo[2.2.2]octanyl)-2-phenylquinoline-4-carboxamide?
The InChIKey is OUFJEBGJBZGBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O/c1-4-20-10-11-23-22(18-20)24(19(2)25(29-23)21-8-6-5-7-9-21)26(31)30-28-15-12-27(3,13-16-28)14-17-28/h1,5-11,18H,12-17H2,2-3H3,(H,30,31).
What are the key properties of 6-ethynyl-3-methyl-N-(4-methyl-1-bicyclo[2.2.2]octanyl)-2-phenylquinoline-4-carboxamide?
6-ethynyl-3-methyl-N-(4-methyl-1-bicyclo[2.2.2]octanyl)-2-phenylquinoline-4-carboxamide has a molecular weight of 408.55 g/mol, XLogP of 6.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-3-methyl-N-(4-methyl-1-bicyclo[2.2.2]octanyl)-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 122539423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).