4-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]pyrrolidine-3-carboxylic acid

C28H36ClN3O2 — CID 155697101

About 4-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]pyrrolidine-3-carboxylic acid

4-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]pyrrolidine-3-carboxylic acid (PubChem CID 155697101) has the molecular formula C28H36ClN3O2 and a molecular weight of 482.07 g/mol. Its IUPAC name is 4-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]pyrrolidine-3-carboxylic acid
• PubChem CID: 155697101
• Molecular Formula: C28H36ClN3O2
• Molecular Weight: 482.07 g/mol
• Exact Mass: 481.25
• IUPAC Name: 4-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]pyrrolidine-3-carboxylic acid
• SMILES: CC1CC2CC(C1)CC(C)(c1ccc(Nc3ccc(NC4CNCC4C(=O)O)cc3)c(Cl)c1)C2
• InChI: InChI=1S/C28H36ClN3O2/c1-17-9-18-11-19(10-17)14-28(2,13-18)20-3-8-25(24(29)12-20)31-21-4-6-22(7-5-21)32-26-16-30-15-23(26)27(33)34/h3-8,12,17-19,23,26,30-32H,9-11,13-16H2,1-2H3,(H,33,34)
• InChIKey: PKDHVWKKMNTMEC-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 73.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.07
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]pyrrolidine-3-carboxylic acid?

The IUPAC name of 4-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]pyrrolidine-3-carboxylic acid (CID 155697101) is 4-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 4-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 4-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]pyrrolidine-3-carboxylic acid is CC1CC2CC(C1)CC(C)(c1ccc(Nc3ccc(NC4CNCC4C(=O)O)cc3)c(Cl)c1)C2.

What is the InChIKey of 4-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]pyrrolidine-3-carboxylic acid?

The InChIKey is PKDHVWKKMNTMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN3O2/c1-17-9-18-11-19(10-17)14-28(2,13-18)20-3-8-25(24(29)12-20)31-21-4-6-22(7-5-21)32-26-16-30-15-23(26)27(33)34/h3-8,12,17-19,23,26,30-32H,9-11,13-16H2,1-2H3,(H,33,34).

What are the key properties of 4-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]pyrrolidine-3-carboxylic acid?

4-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]pyrrolidine-3-carboxylic acid has a molecular weight of 482.07 g/mol, XLogP of 6.27, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155697101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).