2-[4-(hexylamino)-3-(pyrrolidine-2-carbonylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid

C27H30N4O6 — CID 118561390

About 2-[4-(hexylamino)-3-(pyrrolidine-2-carbonylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[4-(hexylamino)-3-(pyrrolidine-2-carbonylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 118561390) has the molecular formula C27H30N4O6 and a molecular weight of 506.56 g/mol. Its IUPAC name is 2-[4-(hexylamino)-3-(pyrrolidine-2-carbonylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-(hexylamino)-3-(pyrrolidine-2-carbonylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
• PubChem CID: 118561390
• Molecular Formula: C27H30N4O6
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.22
• IUPAC Name: 2-[4-(hexylamino)-3-(pyrrolidine-2-carbonylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
• SMILES: CCCCCCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1C(=O)NC(=O)C1CCCN1
• InChI: InChI=1S/C27H30N4O6/c1-2-3-4-5-12-28-21-11-9-17(15-20(21)23(32)30-24(33)22-7-6-13-29-22)31-25(34)18-10-8-16(27(36)37)14-19(18)26(31)35/h8-11,14-15,22,28-29H,2-7,12-13H2,1H3,(H,36,37)(H,30,32,33)
• InChIKey: DJOPGCAWQQOVRP-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 144.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hexylamino)-3-(pyrrolidine-2-carbonylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?

The IUPAC name of 2-[4-(hexylamino)-3-(pyrrolidine-2-carbonylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 118561390) is 2-[4-(hexylamino)-3-(pyrrolidine-2-carbonylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid.

What is the SMILES notation for 2-[4-(hexylamino)-3-(pyrrolidine-2-carbonylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?

The canonical SMILES for 2-[4-(hexylamino)-3-(pyrrolidine-2-carbonylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid is CCCCCCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1C(=O)NC(=O)C1CCCN1.

What is the InChIKey of 2-[4-(hexylamino)-3-(pyrrolidine-2-carbonylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?

The InChIKey is DJOPGCAWQQOVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O6/c1-2-3-4-5-12-28-21-11-9-17(15-20(21)23(32)30-24(33)22-7-6-13-29-22)31-25(34)18-10-8-16(27(36)37)14-19(18)26(31)35/h8-11,14-15,22,28-29H,2-7,12-13H2,1H3,(H,36,37)(H,30,32,33).

What are the key properties of 2-[4-(hexylamino)-3-(pyrrolidine-2-carbonylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?

2-[4-(hexylamino)-3-(pyrrolidine-2-carbonylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 506.56 g/mol, XLogP of 3.19, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(hexylamino)-3-(pyrrolidine-2-carbonylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 118561390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).