5-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]pyridine-3-carboxylic acid

C24H25ClN2O3 — CID 11546350

IUPAC5-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2ccc(Cl)c(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2)c1
InChIInChI=1S/C24H25ClN2O3/c25-21-2-1-17(18-6-19(23(29)30)12-26-11-18)7-20(21)22(28)27-13-24-8-14-3-15(9-24)5-16(4-14)10-24/h1-2,6-7,11-12,14-16H,3-5,8-10,13H2,(H,27,28)(H,29,30)
InChIKeyBFMYHRUQBZNPNN-UHFFFAOYSA-N
MW424.93 g/mol
LogP5.05
Rot. Bonds5

About 5-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]pyridine-3-carboxylic acid

5-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]pyridine-3-carboxylic acid (PubChem CID 11546350) has the molecular formula C24H25ClN2O3 and a molecular weight of 424.93 g/mol. Its IUPAC name is 5-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]pyridine-3-carboxylic acid
PubChem CID11546350
Molecular FormulaC24H25ClN2O3
Molecular Weight424.93 g/mol
Exact Mass424.16
IUPAC Name5-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2ccc(Cl)c(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2)c1
InChIInChI=1S/C24H25ClN2O3/c25-21-2-1-17(18-6-19(23(29)30)12-26-11-18)7-20(21)22(28)27-13-24-8-14-3-15(9-24)5-16(4-14)10-24/h1-2,6-7,11-12,14-16H,3-5,8-10,13H2,(H,27,28)(H,29,30)
InChIKeyBFMYHRUQBZNPNN-UHFFFAOYSA-N
XLogP5.05
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.93
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]pyridine-3-carboxylic acid (CID 11546350) is 5-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]pyridine-3-carboxylic acid is O=C(O)c1cncc(-c2ccc(Cl)c(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2)c1.
What is the InChIKey of 5-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]pyridine-3-carboxylic acid?
The InChIKey is BFMYHRUQBZNPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O3/c25-21-2-1-17(18-6-19(23(29)30)12-26-11-18)7-20(21)22(28)27-13-24-8-14-3-15(9-24)5-16(4-14)10-24/h1-2,6-7,11-12,14-16H,3-5,8-10,13H2,(H,27,28)(H,29,30).
What are the key properties of 5-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]pyridine-3-carboxylic acid?
5-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]pyridine-3-carboxylic acid has a molecular weight of 424.93 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 11546350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).