1-[2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-3-methylpentanoyl]azetidine-3-carboxylic acid

C₃₄H₄₃N₃O₄ — CID 155085009

About 1-[2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-3-methylpentanoyl]azetidine-3-carboxylic acid

1-[2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-3-methylpentanoyl]azetidine-3-carboxylic acid (PubChem CID 155085009) has the molecular formula C₃₄H₄₃N₃O₄ and a molecular weight of 557.74 g/mol. Its IUPAC name is 1-[2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-3-methylpentanoyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-3-methylpentanoyl]azetidine-3-carboxylic acid
• PubChem CID: 155085009
• Molecular Formula: C₃₄H₄₃N₃O₄
• Molecular Weight: 557.74 g/mol
• Exact Mass: 557.33
• IUPAC Name: 1-[2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-3-methylpentanoyl]azetidine-3-carboxylic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(C(=O)N4CC(C(=O)O)C4)C(C)CC)cc3)nc2)cc1
• InChI: InChI=1S/C34H43N3O4/c1-4-6-7-8-9-18-41-30-16-14-26(15-17-30)28-20-35-32(36-21-28)27-12-10-25(11-13-27)19-31(24(3)5-2)33(38)37-22-29(23-37)34(39)40/h10-17,20-21,24,29,31H,4-9,18-19,22-23H2,1-3H3,(H,39,40)
• InChIKey: KCXJWVVZRAQNLS-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.74
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-3-methylpentanoyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-3-methylpentanoyl]azetidine-3-carboxylic acid (CID 155085009) is 1-[2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-3-methylpentanoyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-3-methylpentanoyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-3-methylpentanoyl]azetidine-3-carboxylic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(C(=O)N4CC(C(=O)O)C4)C(C)CC)cc3)nc2)cc1.

What is the InChIKey of 1-[2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-3-methylpentanoyl]azetidine-3-carboxylic acid?

The InChIKey is KCXJWVVZRAQNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O4/c1-4-6-7-8-9-18-41-30-16-14-26(15-17-30)28-20-35-32(36-21-28)27-12-10-25(11-13-27)19-31(24(3)5-2)33(38)37-22-29(23-37)34(39)40/h10-17,20-21,24,29,31H,4-9,18-19,22-23H2,1-3H3,(H,39,40).

What are the key properties of 1-[2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-3-methylpentanoyl]azetidine-3-carboxylic acid?

1-[2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-3-methylpentanoyl]azetidine-3-carboxylic acid has a molecular weight of 557.74 g/mol, XLogP of 6.91, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-3-methylpentanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 155085009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155085009 — identifiers, structure, computed properties (public domain)

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