(2,2,4-trimethyl-1H-quinolin-6-yl) adamantane-1-carboxylate

C23H29NO2 — CID 3743194

IUPAC(2,2,4-trimethyl-1H-quinolin-6-yl) adamantane-1-carboxylate
SMILESCC1=CC(C)(C)Nc2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)cc21
InChIInChI=1S/C23H29NO2/c1-14-10-22(2,3)24-20-5-4-18(9-19(14)20)26-21(25)23-11-15-6-16(12-23)8-17(7-15)13-23/h4-5,9-10,15-17,24H,6-8,11-13H2,1-3H3
InChIKeyQVHDSPCPBFPLMK-UHFFFAOYSA-N
MW351.49 g/mol
LogP5.42
Rot. Bonds2

About (2,2,4-trimethyl-1H-quinolin-6-yl) adamantane-1-carboxylate

(2,2,4-trimethyl-1H-quinolin-6-yl) adamantane-1-carboxylate (PubChem CID 3743194) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is (2,2,4-trimethyl-1H-quinolin-6-yl) adamantane-1-carboxylate.

Molecular Properties

Compound Name(2,2,4-trimethyl-1H-quinolin-6-yl) adamantane-1-carboxylate
PubChem CID3743194
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name(2,2,4-trimethyl-1H-quinolin-6-yl) adamantane-1-carboxylate
SMILESCC1=CC(C)(C)Nc2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)cc21
InChIInChI=1S/C23H29NO2/c1-14-10-22(2,3)24-20-5-4-18(9-19(14)20)26-21(25)23-11-15-6-16(12-23)8-17(7-15)13-23/h4-5,9-10,15-17,24H,6-8,11-13H2,1-3H3
InChIKeyQVHDSPCPBFPLMK-UHFFFAOYSA-N
XLogP5.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,4-trimethyl-1H-quinolin-6-yl) adamantane-1-carboxylate?
The IUPAC name of (2,2,4-trimethyl-1H-quinolin-6-yl) adamantane-1-carboxylate (CID 3743194) is (2,2,4-trimethyl-1H-quinolin-6-yl) adamantane-1-carboxylate.
What is the SMILES notation for (2,2,4-trimethyl-1H-quinolin-6-yl) adamantane-1-carboxylate?
The canonical SMILES for (2,2,4-trimethyl-1H-quinolin-6-yl) adamantane-1-carboxylate is CC1=CC(C)(C)Nc2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)cc21.
What is the InChIKey of (2,2,4-trimethyl-1H-quinolin-6-yl) adamantane-1-carboxylate?
The InChIKey is QVHDSPCPBFPLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2/c1-14-10-22(2,3)24-20-5-4-18(9-19(14)20)26-21(25)23-11-15-6-16(12-23)8-17(7-15)13-23/h4-5,9-10,15-17,24H,6-8,11-13H2,1-3H3.
What are the key properties of (2,2,4-trimethyl-1H-quinolin-6-yl) adamantane-1-carboxylate?
(2,2,4-trimethyl-1H-quinolin-6-yl) adamantane-1-carboxylate has a molecular weight of 351.49 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,4-trimethyl-1H-quinolin-6-yl) adamantane-1-carboxylate is sourced from PubChem (CID 3743194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).