(2-methylquinolin-4-yl)methyl 6-iodo-5-methoxypyridine-2-carboxylate

C18H15IN2O3 — CID 75397800

IUPAC(2-methylquinolin-4-yl)methyl 6-iodo-5-methoxypyridine-2-carboxylate
SMILESCOc1ccc(C(=O)OCc2cc(C)nc3ccccc23)nc1I
InChIInChI=1S/C18H15IN2O3/c1-11-9-12(13-5-3-4-6-14(13)20-11)10-24-18(22)15-7-8-16(23-2)17(19)21-15/h3-9H,10H2,1-2H3
InChIKeyWJEJCHHZVAMBEY-UHFFFAOYSA-N
MW434.23 g/mol
LogP3.91
Rot. Bonds4

About (2-methylquinolin-4-yl)methyl 6-iodo-5-methoxypyridine-2-carboxylate

(2-methylquinolin-4-yl)methyl 6-iodo-5-methoxypyridine-2-carboxylate (PubChem CID 75397800) has the molecular formula C18H15IN2O3 and a molecular weight of 434.23 g/mol. Its IUPAC name is (2-methylquinolin-4-yl)methyl 6-iodo-5-methoxypyridine-2-carboxylate.

Molecular Properties

Compound Name(2-methylquinolin-4-yl)methyl 6-iodo-5-methoxypyridine-2-carboxylate
PubChem CID75397800
Molecular FormulaC18H15IN2O3
Molecular Weight434.23 g/mol
Exact Mass434.01
IUPAC Name(2-methylquinolin-4-yl)methyl 6-iodo-5-methoxypyridine-2-carboxylate
SMILESCOc1ccc(C(=O)OCc2cc(C)nc3ccccc23)nc1I
InChIInChI=1S/C18H15IN2O3/c1-11-9-12(13-5-3-4-6-14(13)20-11)10-24-18(22)15-7-8-16(23-2)17(19)21-15/h3-9H,10H2,1-2H3
InChIKeyWJEJCHHZVAMBEY-UHFFFAOYSA-N
XLogP3.91
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.23
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methylquinolin-4-yl)methyl 6-iodo-5-methoxypyridine-2-carboxylate?
The IUPAC name of (2-methylquinolin-4-yl)methyl 6-iodo-5-methoxypyridine-2-carboxylate (CID 75397800) is (2-methylquinolin-4-yl)methyl 6-iodo-5-methoxypyridine-2-carboxylate.
What is the SMILES notation for (2-methylquinolin-4-yl)methyl 6-iodo-5-methoxypyridine-2-carboxylate?
The canonical SMILES for (2-methylquinolin-4-yl)methyl 6-iodo-5-methoxypyridine-2-carboxylate is COc1ccc(C(=O)OCc2cc(C)nc3ccccc23)nc1I.
What is the InChIKey of (2-methylquinolin-4-yl)methyl 6-iodo-5-methoxypyridine-2-carboxylate?
The InChIKey is WJEJCHHZVAMBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15IN2O3/c1-11-9-12(13-5-3-4-6-14(13)20-11)10-24-18(22)15-7-8-16(23-2)17(19)21-15/h3-9H,10H2,1-2H3.
What are the key properties of (2-methylquinolin-4-yl)methyl 6-iodo-5-methoxypyridine-2-carboxylate?
(2-methylquinolin-4-yl)methyl 6-iodo-5-methoxypyridine-2-carboxylate has a molecular weight of 434.23 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylquinolin-4-yl)methyl 6-iodo-5-methoxypyridine-2-carboxylate is sourced from PubChem (CID 75397800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).