4-[[2-[3-[3-methoxy-4-(spiro[4.4]non-3-en-3-ylmethoxy)phenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]butanoic acid

C30H36N2O6 — CID 59633950

About 4-[[2-[3-[3-methoxy-4-(spiro[4.4]non-3-en-3-ylmethoxy)phenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]butanoic acid

4-[[2-[3-[3-methoxy-4-(spiro[4.4]non-3-en-3-ylmethoxy)phenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]butanoic acid (PubChem CID 59633950) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is 4-[[2-[3-[3-methoxy-4-(spiro[4.4]non-3-en-3-ylmethoxy)phenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[3-[3-methoxy-4-(spiro[4.4]non-3-en-3-ylmethoxy)phenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]butanoic acid
• PubChem CID: 59633950
• Molecular Formula: C30H36N2O6
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.26
• IUPAC Name: 4-[[2-[3-[3-methoxy-4-(spiro[4.4]non-3-en-3-ylmethoxy)phenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]butanoic acid
• SMILES: COc1cc(C2CN(C(=O)c3cc(OCCCC(=O)O)ccn3)C2)ccc1OCC1=CC2(CCCC2)CC1
• InChI: InChI=1S/C30H36N2O6/c1-36-27-15-22(6-7-26(27)38-20-21-8-12-30(17-21)10-2-3-11-30)23-18-32(19-23)29(35)25-16-24(9-13-31-25)37-14-4-5-28(33)34/h6-7,9,13,15-17,23H,2-5,8,10-12,14,18-20H2,1H3,(H,33,34)
• InChIKey: RSZJJEQNLKTPTB-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-[3-methoxy-4-(spiro[4.4]non-3-en-3-ylmethoxy)phenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]butanoic acid?

The IUPAC name of 4-[[2-[3-[3-methoxy-4-(spiro[4.4]non-3-en-3-ylmethoxy)phenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]butanoic acid (CID 59633950) is 4-[[2-[3-[3-methoxy-4-(spiro[4.4]non-3-en-3-ylmethoxy)phenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]butanoic acid.

What is the SMILES notation for 4-[[2-[3-[3-methoxy-4-(spiro[4.4]non-3-en-3-ylmethoxy)phenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]butanoic acid?

The canonical SMILES for 4-[[2-[3-[3-methoxy-4-(spiro[4.4]non-3-en-3-ylmethoxy)phenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]butanoic acid is COc1cc(C2CN(C(=O)c3cc(OCCCC(=O)O)ccn3)C2)ccc1OCC1=CC2(CCCC2)CC1.

What is the InChIKey of 4-[[2-[3-[3-methoxy-4-(spiro[4.4]non-3-en-3-ylmethoxy)phenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]butanoic acid?

The InChIKey is RSZJJEQNLKTPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O6/c1-36-27-15-22(6-7-26(27)38-20-21-8-12-30(17-21)10-2-3-11-30)23-18-32(19-23)29(35)25-16-24(9-13-31-25)37-14-4-5-28(33)34/h6-7,9,13,15-17,23H,2-5,8,10-12,14,18-20H2,1H3,(H,33,34).

What are the key properties of 4-[[2-[3-[3-methoxy-4-(spiro[4.4]non-3-en-3-ylmethoxy)phenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]butanoic acid?

4-[[2-[3-[3-methoxy-4-(spiro[4.4]non-3-en-3-ylmethoxy)phenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]butanoic acid has a molecular weight of 520.63 g/mol, XLogP of 5.23, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[3-[3-methoxy-4-(spiro[4.4]non-3-en-3-ylmethoxy)phenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]butanoic acid is sourced from PubChem (CID 59633950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).