2-[(6-hexyl-4-pyridin-3-ylquinolin-2-yl)-methylamino]acetic acid

C23H27N3O2 — CID 156809460

IUPAC2-[(6-hexyl-4-pyridin-3-ylquinolin-2-yl)-methylamino]acetic acid
SMILESCCCCCCc1ccc2nc(N(C)CC(=O)O)cc(-c3cccnc3)c2c1
InChIInChI=1S/C23H27N3O2/c1-3-4-5-6-8-17-10-11-21-20(13-17)19(18-9-7-12-24-15-18)14-22(25-21)26(2)16-23(27)28/h7,9-15H,3-6,8,16H2,1-2H3,(H,27,28)
InChIKeyPSEPFKDCDSSQGL-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.94
Rot. Bonds9

About 2-[(6-hexyl-4-pyridin-3-ylquinolin-2-yl)-methylamino]acetic acid

2-[(6-hexyl-4-pyridin-3-ylquinolin-2-yl)-methylamino]acetic acid (PubChem CID 156809460) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[(6-hexyl-4-pyridin-3-ylquinolin-2-yl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(6-hexyl-4-pyridin-3-ylquinolin-2-yl)-methylamino]acetic acid
PubChem CID156809460
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name2-[(6-hexyl-4-pyridin-3-ylquinolin-2-yl)-methylamino]acetic acid
SMILESCCCCCCc1ccc2nc(N(C)CC(=O)O)cc(-c3cccnc3)c2c1
InChIInChI=1S/C23H27N3O2/c1-3-4-5-6-8-17-10-11-21-20(13-17)19(18-9-7-12-24-15-18)14-22(25-21)26(2)16-23(27)28/h7,9-15H,3-6,8,16H2,1-2H3,(H,27,28)
InChIKeyPSEPFKDCDSSQGL-UHFFFAOYSA-N
XLogP4.94
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[carboxymethyl(methyl)amino]-6-hexylquinolin-4-yl]benzoic acid
CID 156809467
2-[(6-hexyl-4-pyridin-4-yloxyquinolin-2-yl)-methylamino]acetic acid
CID 156809416
2-[[4-(4-fluorophenyl)-6-hexylquinolin-2-yl]-(2-methylpropyl)amino]acetic acid
CID 156809407
3-[[6-butyl-4-(3-cyanophenyl)quinolin-2-yl]-methylamino]-2-methylpropanoic acid
CID 156809521
2-[[6-[(E)-2-ethoxyethenyl]-4-phenylquinolin-2-yl]-methylamino]acetic acid
CID 166667039
2-methyl-2-(6-pentyl-4-phenylquinolin-2-yl)sulfanylpropanoic acid
CID 178121559
2-[(4-ethylquinolin-2-yl)-methylamino]acetic acid
CID 175474960
1-(6-hexyl-4-phenylquinolin-2-yl)pyrrolidine-3-carboxylic acid
CID 168793922
6-hexyl-4-pyridin-4-ylquinoline
CID 175901986
6-butyl-2-methylquinoline-4-carboxylic acid
CID 4572965
6-butyl-2-methyl-3,4-diphenylquinoline
CID 134847641
6-butyl-2-(4-methylphenyl)quinoline-4-carboxylic acid
CID 3996403

Frequently Asked Questions

What is the IUPAC name of 2-[(6-hexyl-4-pyridin-3-ylquinolin-2-yl)-methylamino]acetic acid?
The IUPAC name of 2-[(6-hexyl-4-pyridin-3-ylquinolin-2-yl)-methylamino]acetic acid (CID 156809460) is 2-[(6-hexyl-4-pyridin-3-ylquinolin-2-yl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(6-hexyl-4-pyridin-3-ylquinolin-2-yl)-methylamino]acetic acid?
The canonical SMILES for 2-[(6-hexyl-4-pyridin-3-ylquinolin-2-yl)-methylamino]acetic acid is CCCCCCc1ccc2nc(N(C)CC(=O)O)cc(-c3cccnc3)c2c1.
What is the InChIKey of 2-[(6-hexyl-4-pyridin-3-ylquinolin-2-yl)-methylamino]acetic acid?
The InChIKey is PSEPFKDCDSSQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-3-4-5-6-8-17-10-11-21-20(13-17)19(18-9-7-12-24-15-18)14-22(25-21)26(2)16-23(27)28/h7,9-15H,3-6,8,16H2,1-2H3,(H,27,28).
What are the key properties of 2-[(6-hexyl-4-pyridin-3-ylquinolin-2-yl)-methylamino]acetic acid?
2-[(6-hexyl-4-pyridin-3-ylquinolin-2-yl)-methylamino]acetic acid has a molecular weight of 377.49 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-hexyl-4-pyridin-3-ylquinolin-2-yl)-methylamino]acetic acid is sourced from PubChem (CID 156809460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).