4-(1-adamantyl)quinoline-2-carboxylic acid

C20H21NO2 — CID 54776251

IUPAC4-(1-adamantyl)quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1
InChIInChI=1S/C20H21NO2/c22-19(23)18-8-16(15-3-1-2-4-17(15)21-18)20-9-12-5-13(10-20)7-14(6-12)11-20/h1-4,8,12-14H,5-7,9-11H2,(H,22,23)
InChIKeyZBGVGVGUOBGGDQ-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.40
Rot. Bonds2

About 4-(1-adamantyl)quinoline-2-carboxylic acid

4-(1-adamantyl)quinoline-2-carboxylic acid (PubChem CID 54776251) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-(1-adamantyl)quinoline-2-carboxylic acid.

Molecular Properties

Compound Name4-(1-adamantyl)quinoline-2-carboxylic acid
PubChem CID54776251
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name4-(1-adamantyl)quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1
InChIInChI=1S/C20H21NO2/c22-19(23)18-8-16(15-3-1-2-4-17(15)21-18)20-9-12-5-13(10-20)7-14(6-12)11-20/h1-4,8,12-14H,5-7,9-11H2,(H,22,23)
InChIKeyZBGVGVGUOBGGDQ-UHFFFAOYSA-N
XLogP4.40
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)quinoline-2-carboxylic acid?
The IUPAC name of 4-(1-adamantyl)quinoline-2-carboxylic acid (CID 54776251) is 4-(1-adamantyl)quinoline-2-carboxylic acid.
What is the SMILES notation for 4-(1-adamantyl)quinoline-2-carboxylic acid?
The canonical SMILES for 4-(1-adamantyl)quinoline-2-carboxylic acid is O=C(O)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1.
What is the InChIKey of 4-(1-adamantyl)quinoline-2-carboxylic acid?
The InChIKey is ZBGVGVGUOBGGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c22-19(23)18-8-16(15-3-1-2-4-17(15)21-18)20-9-12-5-13(10-20)7-14(6-12)11-20/h1-4,8,12-14H,5-7,9-11H2,(H,22,23).
What are the key properties of 4-(1-adamantyl)quinoline-2-carboxylic acid?
4-(1-adamantyl)quinoline-2-carboxylic acid has a molecular weight of 307.39 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)quinoline-2-carboxylic acid is sourced from PubChem (CID 54776251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).