4-[[6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropanoylamino)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]morpholine-3-carboxylic acid

C34H38N4O7 — CID 146311867

About 4-[[6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropanoylamino)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]morpholine-3-carboxylic acid

4-[[6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropanoylamino)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]morpholine-3-carboxylic acid (PubChem CID 146311867) has the molecular formula C34H38N4O7 and a molecular weight of 614.70 g/mol. Its IUPAC name is 4-[[6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropanoylamino)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]morpholine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropanoylamino)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]morpholine-3-carboxylic acid
• PubChem CID: 146311867
• Molecular Formula: C34H38N4O7
• Molecular Weight: 614.70 g/mol
• Exact Mass: 614.27
• IUPAC Name: 4-[[6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropanoylamino)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]morpholine-3-carboxylic acid
• SMILES: COc1cc2oc(-c3cccc(-c4cccc(NC(=O)CCN5CCOCC5)c4)c3C)nc2cc1CN1CCOCC1C(=O)O
• InChI: InChI=1S/C34H38N4O7/c1-22-26(23-5-3-6-25(17-23)35-32(39)9-10-37-11-14-43-15-12-37)7-4-8-27(22)33-36-28-18-24(30(42-2)19-31(28)45-33)20-38-13-16-44-21-29(38)34(40)41/h3-8,17-19,29H,9-16,20-21H2,1-2H3,(H,35,39)(H,40,41)
• InChIKey: PMEZIIFEECSNSP-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 126.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.70
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropanoylamino)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]morpholine-3-carboxylic acid?

The IUPAC name of 4-[[6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropanoylamino)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]morpholine-3-carboxylic acid (CID 146311867) is 4-[[6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropanoylamino)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]morpholine-3-carboxylic acid.

What is the SMILES notation for 4-[[6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropanoylamino)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]morpholine-3-carboxylic acid?

The canonical SMILES for 4-[[6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropanoylamino)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]morpholine-3-carboxylic acid is COc1cc2oc(-c3cccc(-c4cccc(NC(=O)CCN5CCOCC5)c4)c3C)nc2cc1CN1CCOCC1C(=O)O.

What is the InChIKey of 4-[[6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropanoylamino)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]morpholine-3-carboxylic acid?

The InChIKey is PMEZIIFEECSNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O7/c1-22-26(23-5-3-6-25(17-23)35-32(39)9-10-37-11-14-43-15-12-37)7-4-8-27(22)33-36-28-18-24(30(42-2)19-31(28)45-33)20-38-13-16-44-21-29(38)34(40)41/h3-8,17-19,29H,9-16,20-21H2,1-2H3,(H,35,39)(H,40,41).

What are the key properties of 4-[[6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropanoylamino)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]morpholine-3-carboxylic acid?

4-[[6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropanoylamino)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]morpholine-3-carboxylic acid has a molecular weight of 614.70 g/mol, XLogP of 4.43, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropanoylamino)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 146311867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).