methyl 4-(2-adamantyl)quinoline-2-carboxylate

C21H23NO2 — CID 3012203

IUPACmethyl 4-(2-adamantyl)quinoline-2-carboxylate
SMILESCOC(=O)c1cc(C2C3CC4CC(C3)CC2C4)c2ccccc2n1
InChIInChI=1S/C21H23NO2/c1-24-21(23)19-11-17(16-4-2-3-5-18(16)22-19)20-14-7-12-6-13(9-14)10-15(20)8-12/h2-5,11-15,20H,6-10H2,1H3
InChIKeyCJKCNFLPGGVGAP-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.56
Rot. Bonds2

About methyl 4-(2-adamantyl)quinoline-2-carboxylate

methyl 4-(2-adamantyl)quinoline-2-carboxylate (PubChem CID 3012203) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is methyl 4-(2-adamantyl)quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-adamantyl)quinoline-2-carboxylate
PubChem CID3012203
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Namemethyl 4-(2-adamantyl)quinoline-2-carboxylate
SMILESCOC(=O)c1cc(C2C3CC4CC(C3)CC2C4)c2ccccc2n1
InChIInChI=1S/C21H23NO2/c1-24-21(23)19-11-17(16-4-2-3-5-18(16)22-19)20-14-7-12-6-13(9-14)10-15(20)8-12/h2-5,11-15,20H,6-10H2,1H3
InChIKeyCJKCNFLPGGVGAP-UHFFFAOYSA-N
XLogP4.56
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Neocinchophen
CID 68089
2-(4-Cyclohexylphenyl)quinoline-4-carboxylic acid
CID 1830299
9-Acridinecarboxylic acid, methyl ester
CID 21211
Methyl 2-phenyl-4-quinolinecarboxylate
CID 609693
2-Oxo-2-phenylethyl quinoline-2-carboxylate
CID 1158601
2-Quinolinecarboxylic acid (1-oxo-1-phenylpropan-2-yl) ester
CID 3151561
Ethyl 3,4-dimethylquinoline-2-carboxylate;hydrochloride
CID 16196364
[2-(Dimethylamino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate
CID 16279786
Methyl 2-propylquinoline-4-carboxylate
CID 841798
Methyl quinoline-2-carboxylate
CID 421738
Methyl 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 3588153
Quinaldate
CID 3538644

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-adamantyl)quinoline-2-carboxylate?
The IUPAC name of methyl 4-(2-adamantyl)quinoline-2-carboxylate (CID 3012203) is methyl 4-(2-adamantyl)quinoline-2-carboxylate.
What is the SMILES notation for methyl 4-(2-adamantyl)quinoline-2-carboxylate?
The canonical SMILES for methyl 4-(2-adamantyl)quinoline-2-carboxylate is COC(=O)c1cc(C2C3CC4CC(C3)CC2C4)c2ccccc2n1.
What is the InChIKey of methyl 4-(2-adamantyl)quinoline-2-carboxylate?
The InChIKey is CJKCNFLPGGVGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-24-21(23)19-11-17(16-4-2-3-5-18(16)22-19)20-14-7-12-6-13(9-14)10-15(20)8-12/h2-5,11-15,20H,6-10H2,1H3.
What are the key properties of methyl 4-(2-adamantyl)quinoline-2-carboxylate?
methyl 4-(2-adamantyl)quinoline-2-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-adamantyl)quinoline-2-carboxylate is sourced from PubChem (CID 3012203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).