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

C34H39N3O6 — CID 146311876

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

1-[[6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 146311876) has the molecular formula C34H39N3O6 and a molecular weight of 585.70 g/mol. Its IUPAC name is 1-[[6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 146311876
• Molecular Formula: C34H39N3O6
• Molecular Weight: 585.70 g/mol
• Exact Mass: 585.28
• IUPAC Name: 1-[[6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
• SMILES: COc1cc2oc(-c3cccc(-c4cccc(OCCCN5CCOCC5)c4)c3C)nc2cc1CN1CCCC1C(=O)O
• InChI: InChI=1S/C34H39N3O6/c1-23-27(24-7-3-8-26(19-24)42-16-6-12-36-14-17-41-18-15-36)9-4-10-28(23)33-35-29-20-25(31(40-2)21-32(29)43-33)22-37-13-5-11-30(37)34(38)39/h3-4,7-10,19-21,30H,5-6,11-18,22H2,1-2H3,(H,38,39)
• InChIKey: FWXVJBALADROFX-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 97.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.70
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[[6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 146311876) is 1-[[6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for 1-[[6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is COc1cc2oc(-c3cccc(-c4cccc(OCCCN5CCOCC5)c4)c3C)nc2cc1CN1CCCC1C(=O)O.

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

The InChIKey is FWXVJBALADROFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O6/c1-23-27(24-7-3-8-26(19-24)42-16-6-12-36-14-17-41-18-15-36)9-4-10-28(23)33-35-29-20-25(31(40-2)21-32(29)43-33)22-37-13-5-11-30(37)34(38)39/h3-4,7-10,19-21,30H,5-6,11-18,22H2,1-2H3,(H,38,39).

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

1-[[6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 585.70 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 146311876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).