3-[[6-butyl-4-(3-cyanophenyl)quinolin-2-yl]-methylamino]-2-methylpropanoic acid

C25H27N3O2 — CID 156809521

IUPAC3-[[6-butyl-4-(3-cyanophenyl)quinolin-2-yl]-methylamino]-2-methylpropanoic acid
SMILESCCCCc1ccc2nc(N(C)CC(C)C(=O)O)cc(-c3cccc(C#N)c3)c2c1
InChIInChI=1S/C25H27N3O2/c1-4-5-7-18-10-11-23-22(13-18)21(20-9-6-8-19(12-20)15-26)14-24(27-23)28(3)16-17(2)25(29)30/h6,8-14,17H,4-5,7,16H2,1-3H3,(H,29,30)
InChIKeyFXVQBHOQPAHCBX-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.27
Rot. Bonds8

About 3-[[6-butyl-4-(3-cyanophenyl)quinolin-2-yl]-methylamino]-2-methylpropanoic acid

3-[[6-butyl-4-(3-cyanophenyl)quinolin-2-yl]-methylamino]-2-methylpropanoic acid (PubChem CID 156809521) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-[[6-butyl-4-(3-cyanophenyl)quinolin-2-yl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[6-butyl-4-(3-cyanophenyl)quinolin-2-yl]-methylamino]-2-methylpropanoic acid
PubChem CID156809521
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name3-[[6-butyl-4-(3-cyanophenyl)quinolin-2-yl]-methylamino]-2-methylpropanoic acid
SMILESCCCCc1ccc2nc(N(C)CC(C)C(=O)O)cc(-c3cccc(C#N)c3)c2c1
InChIInChI=1S/C25H27N3O2/c1-4-5-7-18-10-11-23-22(13-18)21(20-9-6-8-19(12-20)15-26)14-24(27-23)28(3)16-17(2)25(29)30/h6,8-14,17H,4-5,7,16H2,1-3H3,(H,29,30)
InChIKeyFXVQBHOQPAHCBX-UHFFFAOYSA-N
XLogP5.27
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[6-butyl-4-(3-cyanophenyl)quinolin-2-yl]-methylamino]-2-methylpropanoic acid 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

2-[(6-hexyl-4-pyridin-3-ylquinolin-2-yl)-methylamino]acetic acid
CID 156809460
2-[[4-(4-fluorophenyl)-6-hexylquinolin-2-yl]-(2-methylpropyl)amino]acetic acid
CID 156809407
2-[2-[carboxymethyl(methyl)amino]-6-hexylquinolin-4-yl]benzoic acid
CID 156809467
3-[(3-cyanophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 62852593
2-[[6-[2-(2-chlorophenyl)ethyl]-4-phenylquinolin-2-yl]-methylamino]acetic acid
CID 168793988
3-[butan-2-yl-[(3-cyanophenyl)methyl]amino]-2-methylpropanoic acid
CID 82330795
2-[[6-(4-ethylphenyl)-4-phenylquinolin-2-yl]-methylamino]acetic acid
CID 156809342
2-methyl-2-(6-pentyl-4-phenylquinolin-2-yl)sulfanylpropanoic acid
CID 178121559
3-[(3-cyano-4-methylquinolin-2-yl)-methylamino]-2-methylpropanoic acid
CID 122064692
3-(2-methyl-3-oxohexyl)benzonitrile
CID 54500073
6-butyl-2-methylquinoline-4-carbonitrile
CID 82573302
6-[butyl(methyl)amino]-N-(3-cyanophenyl)-2-phenylpyrimidine-4-carboxamide
CID 112854397

Frequently Asked Questions

What is the IUPAC name of 3-[[6-butyl-4-(3-cyanophenyl)quinolin-2-yl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[6-butyl-4-(3-cyanophenyl)quinolin-2-yl]-methylamino]-2-methylpropanoic acid (CID 156809521) is 3-[[6-butyl-4-(3-cyanophenyl)quinolin-2-yl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[6-butyl-4-(3-cyanophenyl)quinolin-2-yl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[6-butyl-4-(3-cyanophenyl)quinolin-2-yl]-methylamino]-2-methylpropanoic acid is CCCCc1ccc2nc(N(C)CC(C)C(=O)O)cc(-c3cccc(C#N)c3)c2c1.
What is the InChIKey of 3-[[6-butyl-4-(3-cyanophenyl)quinolin-2-yl]-methylamino]-2-methylpropanoic acid?
The InChIKey is FXVQBHOQPAHCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-4-5-7-18-10-11-23-22(13-18)21(20-9-6-8-19(12-20)15-26)14-24(27-23)28(3)16-17(2)25(29)30/h6,8-14,17H,4-5,7,16H2,1-3H3,(H,29,30).
What are the key properties of 3-[[6-butyl-4-(3-cyanophenyl)quinolin-2-yl]-methylamino]-2-methylpropanoic acid?
3-[[6-butyl-4-(3-cyanophenyl)quinolin-2-yl]-methylamino]-2-methylpropanoic acid has a molecular weight of 401.51 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-butyl-4-(3-cyanophenyl)quinolin-2-yl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 156809521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).