3-(1-methyl-2-oxo-4-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid

C27H28N4O4 — CID 158737705

About 3-(1-methyl-2-oxo-4-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid

3-(1-methyl-2-oxo-4-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid (PubChem CID 158737705) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 3-(1-methyl-2-oxo-4-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-(1-methyl-2-oxo-4-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid
• PubChem CID: 158737705
• Molecular Formula: C27H28N4O4
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.21
• IUPAC Name: 3-(1-methyl-2-oxo-4-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid
• SMILES: Cn1ccc(C(CC(=O)O)n2ncc3cc(OCCc4ccc5c(n4)CCCC5)ccc32)cc1=O
• InChI: InChI=1S/C27H28N4O4/c1-30-12-10-19(15-26(30)32)25(16-27(33)34)31-24-9-8-22(14-20(24)17-28-31)35-13-11-21-7-6-18-4-2-3-5-23(18)29-21/h6-10,12,14-15,17,25H,2-5,11,13,16H2,1H3,(H,33,34)
• InChIKey: ILWSGNUSOBYJHO-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 99.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-2-oxo-4-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid?

The IUPAC name of 3-(1-methyl-2-oxo-4-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid (CID 158737705) is 3-(1-methyl-2-oxo-4-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid.

What is the SMILES notation for 3-(1-methyl-2-oxo-4-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid?

The canonical SMILES for 3-(1-methyl-2-oxo-4-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid is Cn1ccc(C(CC(=O)O)n2ncc3cc(OCCc4ccc5c(n4)CCCC5)ccc32)cc1=O.

What is the InChIKey of 3-(1-methyl-2-oxo-4-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid?

The InChIKey is ILWSGNUSOBYJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-30-12-10-19(15-26(30)32)25(16-27(33)34)31-24-9-8-22(14-20(24)17-28-31)35-13-11-21-7-6-18-4-2-3-5-23(18)29-21/h6-10,12,14-15,17,25H,2-5,11,13,16H2,1H3,(H,33,34).

What are the key properties of 3-(1-methyl-2-oxo-4-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid?

3-(1-methyl-2-oxo-4-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid has a molecular weight of 472.55 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-methyl-2-oxo-4-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid is sourced from PubChem (CID 158737705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).