1-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-2-carboxylic acid

C31H37N3O4 — CID 144758522

About 1-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-2-carboxylic acid

1-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 144758522) has the molecular formula C31H37N3O4 and a molecular weight of 515.65 g/mol. Its IUPAC name is 1-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 144758522
• Molecular Formula: C31H37N3O4
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.28
• IUPAC Name: 1-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CCC(=O)N4CCCC4C(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C31H37N3O4/c1-2-3-4-5-6-20-38-27-16-14-24(15-17-27)26-21-32-30(33-22-26)25-12-9-23(10-13-25)11-18-29(35)34-19-7-8-28(34)31(36)37/h9-10,12-17,21-22,28H,2-8,11,18-20H2,1H3,(H,36,37)
• InChIKey: SVFBRLWJJRCGAR-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.65
LogP ≤ 5	6.17
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-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-2-carboxylic acid (CID 144758522) is 1-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for 1-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-2-carboxylic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CCC(=O)N4CCCC4C(=O)O)cc3)nc2)cc1.

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

The InChIKey is SVFBRLWJJRCGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O4/c1-2-3-4-5-6-20-38-27-16-14-24(15-17-27)26-21-32-30(33-22-26)25-12-9-23(10-13-25)11-18-29(35)34-19-7-8-28(34)31(36)37/h9-10,12-17,21-22,28H,2-8,11,18-20H2,1H3,(H,36,37).

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

1-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 515.65 g/mol, XLogP of 6.17, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 144758522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).