methyl 6-(2-isocyanoethyl)-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate

C18H16N4O2 — CID 20753080

IUPACmethyl 6-(2-isocyanoethyl)-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate
SMILES[C-]#[N+]CCc1ccc2nc(-c3cncn3C)cc(C(=O)OC)c2c1
InChIInChI=1S/C18H16N4O2/c1-19-7-6-12-4-5-15-13(8-12)14(18(23)24-3)9-16(21-15)17-10-20-11-22(17)2/h4-5,8-11H,6-7H2,2-3H3
InChIKeyBUVUSAMBZFDEKY-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.88
Rot. Bonds4

About methyl 6-(2-isocyanoethyl)-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate

methyl 6-(2-isocyanoethyl)-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate (PubChem CID 20753080) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is methyl 6-(2-isocyanoethyl)-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-isocyanoethyl)-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate
PubChem CID20753080
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Namemethyl 6-(2-isocyanoethyl)-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate
SMILES[C-]#[N+]CCc1ccc2nc(-c3cncn3C)cc(C(=O)OC)c2c1
InChIInChI=1S/C18H16N4O2/c1-19-7-6-12-4-5-15-13(8-12)14(18(23)24-3)9-16(21-15)17-10-20-11-22(17)2/h4-5,8-11H,6-7H2,2-3H3
InChIKeyBUVUSAMBZFDEKY-UHFFFAOYSA-N
XLogP2.88
TPSA61.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-isocyanoethyl)-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate?
The IUPAC name of methyl 6-(2-isocyanoethyl)-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate (CID 20753080) is methyl 6-(2-isocyanoethyl)-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate.
What is the SMILES notation for methyl 6-(2-isocyanoethyl)-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate?
The canonical SMILES for methyl 6-(2-isocyanoethyl)-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate is [C-]#[N+]CCc1ccc2nc(-c3cncn3C)cc(C(=O)OC)c2c1.
What is the InChIKey of methyl 6-(2-isocyanoethyl)-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate?
The InChIKey is BUVUSAMBZFDEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-19-7-6-12-4-5-15-13(8-12)14(18(23)24-3)9-16(21-15)17-10-20-11-22(17)2/h4-5,8-11H,6-7H2,2-3H3.
What are the key properties of methyl 6-(2-isocyanoethyl)-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate?
methyl 6-(2-isocyanoethyl)-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate has a molecular weight of 320.35 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-isocyanoethyl)-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate is sourced from PubChem (CID 20753080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).