2-[4-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]anilino]pyridine-4-carboxylic acid

C27H26ClN3O2 — CID 155134838

About 2-[4-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]anilino]pyridine-4-carboxylic acid

2-[4-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]anilino]pyridine-4-carboxylic acid (PubChem CID 155134838) has the molecular formula C27H26ClN3O2 and a molecular weight of 459.98 g/mol. Its IUPAC name is 2-[4-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]anilino]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]anilino]pyridine-4-carboxylic acid
• PubChem CID: 155134838
• Molecular Formula: C27H26ClN3O2
• Molecular Weight: 459.98 g/mol
• Exact Mass: 459.17
• IUPAC Name: 2-[4-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]anilino]pyridine-4-carboxylic acid
• SMILES: O=C(O)c1ccnc(Nc2ccc(Nc3ccc(C45CC6CC(CC4C6)C5)cc3Cl)cc2)c1
• InChI: InChI=1S/C27H26ClN3O2/c28-23-13-19(27-14-16-9-17(15-27)11-20(27)10-16)1-6-24(23)30-21-2-4-22(5-3-21)31-25-12-18(26(32)33)7-8-29-25/h1-8,12-13,16-17,20,30H,9-11,14-15H2,(H,29,31)(H,32,33)
• InChIKey: QCFJAVMFCCYTKD-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 74.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.98
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]anilino]pyridine-4-carboxylic acid?

The IUPAC name of 2-[4-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]anilino]pyridine-4-carboxylic acid (CID 155134838) is 2-[4-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]anilino]pyridine-4-carboxylic acid.

What is the SMILES notation for 2-[4-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]anilino]pyridine-4-carboxylic acid?

The canonical SMILES for 2-[4-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]anilino]pyridine-4-carboxylic acid is O=C(O)c1ccnc(Nc2ccc(Nc3ccc(C45CC6CC(CC4C6)C5)cc3Cl)cc2)c1.

What is the InChIKey of 2-[4-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]anilino]pyridine-4-carboxylic acid?

The InChIKey is QCFJAVMFCCYTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O2/c28-23-13-19(27-14-16-9-17(15-27)11-20(27)10-16)1-6-24(23)30-21-2-4-22(5-3-21)31-25-12-18(26(32)33)7-8-29-25/h1-8,12-13,16-17,20,30H,9-11,14-15H2,(H,29,31)(H,32,33).

What are the key properties of 2-[4-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]anilino]pyridine-4-carboxylic acid?

2-[4-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]anilino]pyridine-4-carboxylic acid has a molecular weight of 459.98 g/mol, XLogP of 7.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]anilino]pyridine-4-carboxylic acid is sourced from PubChem (CID 155134838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).