3-[[4-[2-[4-(4-methylquinolin-2-yl)oxyphenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid

C33H32N2O4 — CID 24829663

About 3-[[4-[2-[4-(4-methylquinolin-2-yl)oxyphenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid

3-[[4-[2-[4-(4-methylquinolin-2-yl)oxyphenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid (PubChem CID 24829663) has the molecular formula C33H32N2O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is 3-[[4-[2-[4-(4-methylquinolin-2-yl)oxyphenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[4-(4-methylquinolin-2-yl)oxyphenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid
• PubChem CID: 24829663
• Molecular Formula: C33H32N2O4
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.24
• IUPAC Name: 3-[[4-[2-[4-(4-methylquinolin-2-yl)oxyphenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid
• SMILES: Cc1cc(Oc2ccc(C3(c4ccc(C(=O)NCCC(=O)O)cc4)CC4CCC3C4)cc2)nc2ccccc12
• InChI: InChI=1S/C33H32N2O4/c1-21-18-30(35-29-5-3-2-4-28(21)29)39-27-14-12-25(13-15-27)33(20-22-6-9-26(33)19-22)24-10-7-23(8-11-24)32(38)34-17-16-31(36)37/h2-5,7-8,10-15,18,22,26H,6,9,16-17,19-20H2,1H3,(H,34,38)(H,36,37)
• InChIKey: WQXAYHBSDBUUAZ-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[4-(4-methylquinolin-2-yl)oxyphenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[2-[4-(4-methylquinolin-2-yl)oxyphenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid (CID 24829663) is 3-[[4-[2-[4-(4-methylquinolin-2-yl)oxyphenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[2-[4-(4-methylquinolin-2-yl)oxyphenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[2-[4-(4-methylquinolin-2-yl)oxyphenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid is Cc1cc(Oc2ccc(C3(c4ccc(C(=O)NCCC(=O)O)cc4)CC4CCC3C4)cc2)nc2ccccc12.

What is the InChIKey of 3-[[4-[2-[4-(4-methylquinolin-2-yl)oxyphenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid?

The InChIKey is WQXAYHBSDBUUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O4/c1-21-18-30(35-29-5-3-2-4-28(21)29)39-27-14-12-25(13-15-27)33(20-22-6-9-26(33)19-22)24-10-7-23(8-11-24)32(38)34-17-16-31(36)37/h2-5,7-8,10-15,18,22,26H,6,9,16-17,19-20H2,1H3,(H,34,38)(H,36,37).

What are the key properties of 3-[[4-[2-[4-(4-methylquinolin-2-yl)oxyphenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid?

3-[[4-[2-[4-(4-methylquinolin-2-yl)oxyphenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid has a molecular weight of 520.63 g/mol, XLogP of 6.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[4-(4-methylquinolin-2-yl)oxyphenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 24829663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).