methyl 4-(2-adamantyl)quinoline-3-carboxylate

C21H23NO2 — CID 3012205

IUPACmethyl 4-(2-adamantyl)quinoline-3-carboxylate
SMILESCOC(=O)c1cnc2ccccc2c1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H23NO2/c1-24-21(23)17-11-22-18-5-3-2-4-16(18)20(17)19-14-7-12-6-13(9-14)10-15(19)8-12/h2-5,11-15,19H,6-10H2,1H3
InChIKeyYNRVCJQMYTXMNK-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.56
Rot. Bonds2

About methyl 4-(2-adamantyl)quinoline-3-carboxylate

methyl 4-(2-adamantyl)quinoline-3-carboxylate (PubChem CID 3012205) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is methyl 4-(2-adamantyl)quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-adamantyl)quinoline-3-carboxylate
PubChem CID3012205
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Namemethyl 4-(2-adamantyl)quinoline-3-carboxylate
SMILESCOC(=O)c1cnc2ccccc2c1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H23NO2/c1-24-21(23)17-11-22-18-5-3-2-4-16(18)20(17)19-14-7-12-6-13(9-14)10-15(19)8-12/h2-5,11-15,19H,6-10H2,1H3
InChIKeyYNRVCJQMYTXMNK-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

Methyl quinoline-6-carboxylate
CID 736812
Quinoline-3-carboxylic acid
CID 80971
2-Methylquinoline-3-carboxylic acid ethyl ester
CID 647634
Ethyl 4-((4-(diethylamino)phenyl)amino)-6-methylquinoline-3-carboxylate
CID 1568449
Ethyl 4-chlorobenzo[h]quinoline-3-carboxylate
CID 625232
Ethyl 2-methyl-4-phenylquinoline-3-carboxylate
CID 710825
Methyl 2-methyl-4-phenyl-3-quinolinecarboxylate
CID 1215170
Ethyl 4-Chloroquinoline-3-carboxylate
CID 268963
Ethyl 4-[benzyl(methyl)amino]-6-methylquinoline-3-carboxylate
CID 696527
Ethyl 4-aminobenzo[h]quinoline-3-carboxylate
CID 730985
4-(3-Dimethylamino-propylamino)-benzo[h]quinoline-3-carboxylic acid ethyl ester
CID 1561354
Ethyl 4-(4-acetylanilino)-8-methylquinoline-3-carboxylate
CID 705510

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-adamantyl)quinoline-3-carboxylate?
The IUPAC name of methyl 4-(2-adamantyl)quinoline-3-carboxylate (CID 3012205) is methyl 4-(2-adamantyl)quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-(2-adamantyl)quinoline-3-carboxylate?
The canonical SMILES for methyl 4-(2-adamantyl)quinoline-3-carboxylate is COC(=O)c1cnc2ccccc2c1C1C2CC3CC(C2)CC1C3.
What is the InChIKey of methyl 4-(2-adamantyl)quinoline-3-carboxylate?
The InChIKey is YNRVCJQMYTXMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-24-21(23)17-11-22-18-5-3-2-4-16(18)20(17)19-14-7-12-6-13(9-14)10-15(19)8-12/h2-5,11-15,19H,6-10H2,1H3.
What are the key properties of methyl 4-(2-adamantyl)quinoline-3-carboxylate?
methyl 4-(2-adamantyl)quinoline-3-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-3-carboxylate is sourced from PubChem (CID 3012205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).