1-adamantyl quinoline-6-carboxylate

C20H21NO2 — CID 22136372

IUPAC1-adamantyl quinoline-6-carboxylate
SMILESO=C(OC12CC3CC(CC(C3)C1)C2)c1ccc2ncccc2c1
InChIInChI=1S/C20H21NO2/c22-19(17-3-4-18-16(9-17)2-1-5-21-18)23-20-10-13-6-14(11-20)8-15(7-13)12-20/h1-5,9,13-15H,6-8,10-12H2
InChIKeySOUZULCUSGUYFT-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.36
Rot. Bonds2

About 1-adamantyl quinoline-6-carboxylate

1-adamantyl quinoline-6-carboxylate (PubChem CID 22136372) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-adamantyl quinoline-6-carboxylate.

Molecular Properties

Compound Name1-adamantyl quinoline-6-carboxylate
PubChem CID22136372
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name1-adamantyl quinoline-6-carboxylate
SMILESO=C(OC12CC3CC(CC(C3)C1)C2)c1ccc2ncccc2c1
InChIInChI=1S/C20H21NO2/c22-19(17-3-4-18-16(9-17)2-1-5-21-18)23-20-10-13-6-14(11-20)8-15(7-13)12-20/h1-5,9,13-15H,6-8,10-12H2
InChIKeySOUZULCUSGUYFT-UHFFFAOYSA-N
XLogP4.36
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl quinoline-6-carboxylate?
The IUPAC name of 1-adamantyl quinoline-6-carboxylate (CID 22136372) is 1-adamantyl quinoline-6-carboxylate.
What is the SMILES notation for 1-adamantyl quinoline-6-carboxylate?
The canonical SMILES for 1-adamantyl quinoline-6-carboxylate is O=C(OC12CC3CC(CC(C3)C1)C2)c1ccc2ncccc2c1.
What is the InChIKey of 1-adamantyl quinoline-6-carboxylate?
The InChIKey is SOUZULCUSGUYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c22-19(17-3-4-18-16(9-17)2-1-5-21-18)23-20-10-13-6-14(11-20)8-15(7-13)12-20/h1-5,9,13-15H,6-8,10-12H2.
What are the key properties of 1-adamantyl quinoline-6-carboxylate?
1-adamantyl quinoline-6-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl quinoline-6-carboxylate is sourced from PubChem (CID 22136372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).