(3S)-3-(2-methoxypyrimidin-5-yl)-3-[3-[3-[(7R)-5,6,7,8-tetrahydroquinolin-7-yl]propyl]pyrazol-1-yl]propanoic acid

C23H27N5O3 — CID 147674477

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

(3S)-3-(2-methoxypyrimidin-5-yl)-3-[3-[3-[(7R)-5,6,7,8-tetrahydroquinolin-7-yl]propyl]pyrazol-1-yl]propanoic acid (PubChem CID 147674477) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is (3S)-3-(2-methoxypyrimidin-5-yl)-3-[3-[3-[(7R)-5,6,7,8-tetrahydroquinolin-7-yl]propyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(2-methoxypyrimidin-5-yl)-3-[3-[3-[(7R)-5,6,7,8-tetrahydroquinolin-7-yl]propyl]pyrazol-1-yl]propanoic acid
• PubChem CID: 147674477
• Molecular Formula: C23H27N5O3
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.21
• IUPAC Name: (3S)-3-(2-methoxypyrimidin-5-yl)-3-[3-[3-[(7R)-5,6,7,8-tetrahydroquinolin-7-yl]propyl]pyrazol-1-yl]propanoic acid
• SMILES: COc1ncc([C@H](CC(=O)O)n2ccc(CCC[C@@H]3CCc4cccnc4C3)n2)cn1
• InChI: InChI=1S/C23H27N5O3/c1-31-23-25-14-18(15-26-23)21(13-22(29)30)28-11-9-19(27-28)6-2-4-16-7-8-17-5-3-10-24-20(17)12-16/h3,5,9-11,14-16,21H,2,4,6-8,12-13H2,1H3,(H,29,30)/t16-,21+/m1/s1
• InChIKey: GNWRYPZMNVLRHU-IERDGZPVSA-N
• XLogP: 3.27
• TPSA: 103.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.50
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3S)-3-(2-methoxypyrimidin-5-yl)-3-[3-[3-[(7R)-5,6,7,8-tetrahydroquinolin-7-yl]propyl]pyrazol-1-yl]propanoic acid (CID 147674477) is (3S)-3-(2-methoxypyrimidin-5-yl)-3-[3-[3-[(7R)-5,6,7,8-tetrahydroquinolin-7-yl]propyl]pyrazol-1-yl]propanoic acid.

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

The canonical SMILES for (3S)-3-(2-methoxypyrimidin-5-yl)-3-[3-[3-[(7R)-5,6,7,8-tetrahydroquinolin-7-yl]propyl]pyrazol-1-yl]propanoic acid is COc1ncc([C@H](CC(=O)O)n2ccc(CCC[C@@H]3CCc4cccnc4C3)n2)cn1.

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

The InChIKey is GNWRYPZMNVLRHU-IERDGZPVSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-31-23-25-14-18(15-26-23)21(13-22(29)30)28-11-9-19(27-28)6-2-4-16-7-8-17-5-3-10-24-20(17)12-16/h3,5,9-11,14-16,21H,2,4,6-8,12-13H2,1H3,(H,29,30)/t16-,21+/m1/s1.

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

(3S)-3-(2-methoxypyrimidin-5-yl)-3-[3-[3-[(7R)-5,6,7,8-tetrahydroquinolin-7-yl]propyl]pyrazol-1-yl]propanoic acid has a molecular weight of 421.50 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(2-methoxypyrimidin-5-yl)-3-[3-[3-[(7R)-5,6,7,8-tetrahydroquinolin-7-yl]propyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 147674477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).