3-benzylquinoline;3-benzylquinoline-4-carboxylic acid;ethane

C41H50N2O2 — CID 157220353

IUPAC3-benzylquinoline;3-benzylquinoline-4-carboxylic acid;ethane
SMILESCC.CC.CC.CC.O=C(O)c1c(Cc2ccccc2)cnc2ccccc12.c1ccc(Cc2cnc3ccccc3c2)cc1
InChIInChI=1S/C17H13NO2.C16H13N.4C2H6/c19-17(20)16-13(10-12-6-2-1-3-7-12)11-18-15-9-5-4-8-14(15)16;1-2-6-13(7-3-1)10-14-11-15-8-4-5-9-16(15)17-12-14;4*1-2/h1-9,11H,10H2,(H,19,20);1-9,11-12H,10H2;4*1-2H3
InChIKeyASXJLVFGGVKFFH-UHFFFAOYSA-N
MW602.86 g/mol
LogP11.45
Rot. Bonds5

About 3-benzylquinoline;3-benzylquinoline-4-carboxylic acid;ethane

3-benzylquinoline;3-benzylquinoline-4-carboxylic acid;ethane (PubChem CID 157220353) has the molecular formula C41H50N2O2 and a molecular weight of 602.86 g/mol. Its IUPAC name is 3-benzylquinoline;3-benzylquinoline-4-carboxylic acid;ethane.

Molecular Properties

Compound Name3-benzylquinoline;3-benzylquinoline-4-carboxylic acid;ethane
PubChem CID157220353
Molecular FormulaC41H50N2O2
Molecular Weight602.86 g/mol
Exact Mass602.39
IUPAC Name3-benzylquinoline;3-benzylquinoline-4-carboxylic acid;ethane
SMILESCC.CC.CC.CC.O=C(O)c1c(Cc2ccccc2)cnc2ccccc12.c1ccc(Cc2cnc3ccccc3c2)cc1
InChIInChI=1S/C17H13NO2.C16H13N.4C2H6/c19-17(20)16-13(10-12-6-2-1-3-7-12)11-18-15-9-5-4-8-14(15)16;1-2-6-13(7-3-1)10-14-11-15-8-4-5-9-16(15)17-12-14;4*1-2/h1-9,11H,10H2,(H,19,20);1-9,11-12H,10H2;4*1-2H3
InChIKeyASXJLVFGGVKFFH-UHFFFAOYSA-N
XLogP11.45
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.86
LogP ≤ 511.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-benzylquinoline;3-benzylquinoline-4-carboxylic acid;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cinchophen
CID 8593
Brequinar
CID 57030
Bicinchoninic acid
CID 71068
4-Quinolinecarboxylic acid
CID 10243
Tetrophan
CID 120171
2-(Pyridin-4-yl)quinoline-4-carboxylic acid
CID 26587
6-Methyl-2-phenylquinoline-4-carboxylic acid
CID 698707
2-([1,1'-Biphenyl]-4-yl)quinoline-4-carboxylic Acid
CID 2063288
Acridine-9-carboxylic acid
CID 94721
5-(4-Chlorophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25253151
Brequinar Analog
CID 1543
Cinchoninic acid, 2-(3-pyridyl)-
CID 24067

Frequently Asked Questions

What is the IUPAC name of 3-benzylquinoline;3-benzylquinoline-4-carboxylic acid;ethane?
The IUPAC name of 3-benzylquinoline;3-benzylquinoline-4-carboxylic acid;ethane (CID 157220353) is 3-benzylquinoline;3-benzylquinoline-4-carboxylic acid;ethane.
What is the SMILES notation for 3-benzylquinoline;3-benzylquinoline-4-carboxylic acid;ethane?
The canonical SMILES for 3-benzylquinoline;3-benzylquinoline-4-carboxylic acid;ethane is CC.CC.CC.CC.O=C(O)c1c(Cc2ccccc2)cnc2ccccc12.c1ccc(Cc2cnc3ccccc3c2)cc1.
What is the InChIKey of 3-benzylquinoline;3-benzylquinoline-4-carboxylic acid;ethane?
The InChIKey is ASXJLVFGGVKFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2.C16H13N.4C2H6/c19-17(20)16-13(10-12-6-2-1-3-7-12)11-18-15-9-5-4-8-14(15)16;1-2-6-13(7-3-1)10-14-11-15-8-4-5-9-16(15)17-12-14;4*1-2/h1-9,11H,10H2,(H,19,20);1-9,11-12H,10H2;4*1-2H3.
What are the key properties of 3-benzylquinoline;3-benzylquinoline-4-carboxylic acid;ethane?
3-benzylquinoline;3-benzylquinoline-4-carboxylic acid;ethane has a molecular weight of 602.86 g/mol, XLogP of 11.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylquinoline;3-benzylquinoline-4-carboxylic acid;ethane is sourced from PubChem (CID 157220353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).