3-[[4-[3-methyl-1-(5-quinolin-6-ylindazol-1-yl)butyl]benzoyl]amino]propanoic acid

C31H30N4O3 — CID 155555973

IUPAC3-[[4-[3-methyl-1-(5-quinolin-6-ylindazol-1-yl)butyl]benzoyl]amino]propanoic acid
SMILESCC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc4ncccc4c3)ccc21
InChIInChI=1S/C31H30N4O3/c1-20(2)16-29(21-5-7-22(8-6-21)31(38)33-15-13-30(36)37)35-28-12-10-24(18-26(28)19-34-35)23-9-11-27-25(17-23)4-3-14-32-27/h3-12,14,17-20,29H,13,15-16H2,1-2H3,(H,33,38)(H,36,37)
InChIKeyZNERDXGUAOYOEL-UHFFFAOYSA-N
MW506.61 g/mol
LogP6.09
Rot. Bonds9

About 3-[[4-[3-methyl-1-(5-quinolin-6-ylindazol-1-yl)butyl]benzoyl]amino]propanoic acid

3-[[4-[3-methyl-1-(5-quinolin-6-ylindazol-1-yl)butyl]benzoyl]amino]propanoic acid (PubChem CID 155555973) has the molecular formula C31H30N4O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is 3-[[4-[3-methyl-1-(5-quinolin-6-ylindazol-1-yl)butyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[3-methyl-1-(5-quinolin-6-ylindazol-1-yl)butyl]benzoyl]amino]propanoic acid
PubChem CID155555973
Molecular FormulaC31H30N4O3
Molecular Weight506.61 g/mol
Exact Mass506.23
IUPAC Name3-[[4-[3-methyl-1-(5-quinolin-6-ylindazol-1-yl)butyl]benzoyl]amino]propanoic acid
SMILESCC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc4ncccc4c3)ccc21
InChIInChI=1S/C31H30N4O3/c1-20(2)16-29(21-5-7-22(8-6-21)31(38)33-15-13-30(36)37)35-28-12-10-24(18-26(28)19-34-35)23-9-11-27-25(17-23)4-3-14-32-27/h3-12,14,17-20,29H,13,15-16H2,1-2H3,(H,33,38)(H,36,37)
InChIKeyZNERDXGUAOYOEL-UHFFFAOYSA-N
XLogP6.09
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[3-methyl-1-(5-quinolin-6-ylindazol-1-yl)butyl]benzoyl]amino]propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-methyl-1-(5-quinolin-6-ylindazol-1-yl)butyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[3-methyl-1-(5-quinolin-6-ylindazol-1-yl)butyl]benzoyl]amino]propanoic acid (CID 155555973) is 3-[[4-[3-methyl-1-(5-quinolin-6-ylindazol-1-yl)butyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[3-methyl-1-(5-quinolin-6-ylindazol-1-yl)butyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[3-methyl-1-(5-quinolin-6-ylindazol-1-yl)butyl]benzoyl]amino]propanoic acid is CC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc4ncccc4c3)ccc21.
What is the InChIKey of 3-[[4-[3-methyl-1-(5-quinolin-6-ylindazol-1-yl)butyl]benzoyl]amino]propanoic acid?
The InChIKey is ZNERDXGUAOYOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O3/c1-20(2)16-29(21-5-7-22(8-6-21)31(38)33-15-13-30(36)37)35-28-12-10-24(18-26(28)19-34-35)23-9-11-27-25(17-23)4-3-14-32-27/h3-12,14,17-20,29H,13,15-16H2,1-2H3,(H,33,38)(H,36,37).
What are the key properties of 3-[[4-[3-methyl-1-(5-quinolin-6-ylindazol-1-yl)butyl]benzoyl]amino]propanoic acid?
3-[[4-[3-methyl-1-(5-quinolin-6-ylindazol-1-yl)butyl]benzoyl]amino]propanoic acid has a molecular weight of 506.61 g/mol, XLogP of 6.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-methyl-1-(5-quinolin-6-ylindazol-1-yl)butyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 155555973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).