methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethynyl]quinoline-4-carboxylate

C21H19N3O3 — CID 20753072

IUPACmethyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethynyl]quinoline-4-carboxylate
SMILESCOC(=O)c1cc(-c2cncn2C)nc2ccc(C#CC3CCOC3)cc12
InChIInChI=1S/C21H19N3O3/c1-24-13-22-11-20(24)19-10-17(21(25)26-2)16-9-14(5-6-18(16)23-19)3-4-15-7-8-27-12-15/h5-6,9-11,13,15H,7-8,12H2,1-2H3
InChIKeySUWSFNXJXUJNCS-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.81
Rot. Bonds2

About methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethynyl]quinoline-4-carboxylate

methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethynyl]quinoline-4-carboxylate (PubChem CID 20753072) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethynyl]quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethynyl]quinoline-4-carboxylate
PubChem CID20753072
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Namemethyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethynyl]quinoline-4-carboxylate
SMILESCOC(=O)c1cc(-c2cncn2C)nc2ccc(C#CC3CCOC3)cc12
InChIInChI=1S/C21H19N3O3/c1-24-13-22-11-20(24)19-10-17(21(25)26-2)16-9-14(5-6-18(16)23-19)3-4-15-7-8-27-12-15/h5-6,9-11,13,15H,7-8,12H2,1-2H3
InChIKeySUWSFNXJXUJNCS-UHFFFAOYSA-N
XLogP2.81
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethynyl]quinoline-4-carboxylate?
The IUPAC name of methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethynyl]quinoline-4-carboxylate (CID 20753072) is methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethynyl]quinoline-4-carboxylate.
What is the SMILES notation for methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethynyl]quinoline-4-carboxylate?
The canonical SMILES for methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethynyl]quinoline-4-carboxylate is COC(=O)c1cc(-c2cncn2C)nc2ccc(C#CC3CCOC3)cc12.
What is the InChIKey of methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethynyl]quinoline-4-carboxylate?
The InChIKey is SUWSFNXJXUJNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-24-13-22-11-20(24)19-10-17(21(25)26-2)16-9-14(5-6-18(16)23-19)3-4-15-7-8-27-12-15/h5-6,9-11,13,15H,7-8,12H2,1-2H3.
What are the key properties of methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethynyl]quinoline-4-carboxylate?
methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethynyl]quinoline-4-carboxylate has a molecular weight of 361.40 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethynyl]quinoline-4-carboxylate is sourced from PubChem (CID 20753072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).