2-[3-[4-(1-adamantyl)anilino]-5-iodoanilino]pyridine-3-carboxylic acid

C28H28IN3O2 — CID 155133546

IUPAC2-[3-[4-(1-adamantyl)anilino]-5-iodoanilino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1Nc1cc(I)cc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIInChI=1S/C28H28IN3O2/c29-21-11-23(13-24(12-21)32-26-25(27(33)34)2-1-7-30-26)31-22-5-3-20(4-6-22)28-14-17-8-18(15-28)10-19(9-17)16-28/h1-7,11-13,17-19,31H,8-10,14-16H2,(H,30,32)(H,33,34)
InChIKeyXNXQIJZYUVUGFK-UHFFFAOYSA-N
MW565.46 g/mol
LogP7.34
Rot. Bonds6

About 2-[3-[4-(1-adamantyl)anilino]-5-iodoanilino]pyridine-3-carboxylic acid

2-[3-[4-(1-adamantyl)anilino]-5-iodoanilino]pyridine-3-carboxylic acid (PubChem CID 155133546) has the molecular formula C28H28IN3O2 and a molecular weight of 565.46 g/mol. Its IUPAC name is 2-[3-[4-(1-adamantyl)anilino]-5-iodoanilino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-[4-(1-adamantyl)anilino]-5-iodoanilino]pyridine-3-carboxylic acid
PubChem CID155133546
Molecular FormulaC28H28IN3O2
Molecular Weight565.46 g/mol
Exact Mass565.12
IUPAC Name2-[3-[4-(1-adamantyl)anilino]-5-iodoanilino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1Nc1cc(I)cc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIInChI=1S/C28H28IN3O2/c29-21-11-23(13-24(12-21)32-26-25(27(33)34)2-1-7-30-26)31-22-5-3-20(4-6-22)28-14-17-8-18(15-28)10-19(9-17)16-28/h1-7,11-13,17-19,31H,8-10,14-16H2,(H,30,32)(H,33,34)
InChIKeyXNXQIJZYUVUGFK-UHFFFAOYSA-N
XLogP7.34
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.46
LogP ≤ 57.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1-adamantyl)anilino]-5-iodoanilino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[3-[4-(1-adamantyl)anilino]-5-iodoanilino]pyridine-3-carboxylic acid (CID 155133546) is 2-[3-[4-(1-adamantyl)anilino]-5-iodoanilino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[3-[4-(1-adamantyl)anilino]-5-iodoanilino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[3-[4-(1-adamantyl)anilino]-5-iodoanilino]pyridine-3-carboxylic acid is O=C(O)c1cccnc1Nc1cc(I)cc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1.
What is the InChIKey of 2-[3-[4-(1-adamantyl)anilino]-5-iodoanilino]pyridine-3-carboxylic acid?
The InChIKey is XNXQIJZYUVUGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28IN3O2/c29-21-11-23(13-24(12-21)32-26-25(27(33)34)2-1-7-30-26)31-22-5-3-20(4-6-22)28-14-17-8-18(15-28)10-19(9-17)16-28/h1-7,11-13,17-19,31H,8-10,14-16H2,(H,30,32)(H,33,34).
What are the key properties of 2-[3-[4-(1-adamantyl)anilino]-5-iodoanilino]pyridine-3-carboxylic acid?
2-[3-[4-(1-adamantyl)anilino]-5-iodoanilino]pyridine-3-carboxylic acid has a molecular weight of 565.46 g/mol, XLogP of 7.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1-adamantyl)anilino]-5-iodoanilino]pyridine-3-carboxylic acid is sourced from PubChem (CID 155133546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).