(3R)-3-(2-methoxypyrimidin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid

C26H27N5O4 — CID 159686363

About (3R)-3-(2-methoxypyrimidin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid

(3R)-3-(2-methoxypyrimidin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid (PubChem CID 159686363) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is (3R)-3-(2-methoxypyrimidin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-(2-methoxypyrimidin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid
• PubChem CID: 159686363
• Molecular Formula: C26H27N5O4
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.21
• IUPAC Name: (3R)-3-(2-methoxypyrimidin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid
• SMILES: COc1ncc([C@@H](CC(=O)O)n2ncc3cc(OCCc4ccc5c(n4)CCCC5)ccc32)cn1
• InChI: InChI=1S/C26H27N5O4/c1-34-26-27-14-19(15-28-26)24(13-25(32)33)31-23-9-8-21(12-18(23)16-29-31)35-11-10-20-7-6-17-4-2-3-5-22(17)30-20/h6-9,12,14-16,24H,2-5,10-11,13H2,1H3,(H,32,33)/t24-/m1/s1
• InChIKey: MVVRJILWBCLHRX-XMMPIXPASA-N
• XLogP: 3.79
• TPSA: 112.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3R)-3-(2-methoxypyrimidin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid (CID 159686363) is (3R)-3-(2-methoxypyrimidin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid.

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

The canonical SMILES for (3R)-3-(2-methoxypyrimidin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid is COc1ncc([C@@H](CC(=O)O)n2ncc3cc(OCCc4ccc5c(n4)CCCC5)ccc32)cn1.

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

The InChIKey is MVVRJILWBCLHRX-XMMPIXPASA-N. The full InChI is InChI=1S/C26H27N5O4/c1-34-26-27-14-19(15-28-26)24(13-25(32)33)31-23-9-8-21(12-18(23)16-29-31)35-11-10-20-7-6-17-4-2-3-5-22(17)30-20/h6-9,12,14-16,24H,2-5,10-11,13H2,1H3,(H,32,33)/t24-/m1/s1.

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

(3R)-3-(2-methoxypyrimidin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid has a molecular weight of 473.53 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(2-methoxypyrimidin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid is sourced from PubChem (CID 159686363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).