(6-methoxyisoquinolin-7-yl) 5-methylpyridine-3-carboxylate

C17H14N2O3 — CID 75498919

IUPAC(6-methoxyisoquinolin-7-yl) 5-methylpyridine-3-carboxylate
SMILESCOc1cc2ccncc2cc1OC(=O)c1cncc(C)c1
InChIInChI=1S/C17H14N2O3/c1-11-5-14(10-19-8-11)17(20)22-16-7-13-9-18-4-3-12(13)6-15(16)21-2/h3-10H,1-2H3
InChIKeyGMIWPNWFZKVJRC-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.17
Rot. Bonds3

About (6-methoxyisoquinolin-7-yl) 5-methylpyridine-3-carboxylate

(6-methoxyisoquinolin-7-yl) 5-methylpyridine-3-carboxylate (PubChem CID 75498919) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is (6-methoxyisoquinolin-7-yl) 5-methylpyridine-3-carboxylate.

Molecular Properties

Compound Name(6-methoxyisoquinolin-7-yl) 5-methylpyridine-3-carboxylate
PubChem CID75498919
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name(6-methoxyisoquinolin-7-yl) 5-methylpyridine-3-carboxylate
SMILESCOc1cc2ccncc2cc1OC(=O)c1cncc(C)c1
InChIInChI=1S/C17H14N2O3/c1-11-5-14(10-19-8-11)17(20)22-16-7-13-9-18-4-3-12(13)6-15(16)21-2/h3-10H,1-2H3
InChIKeyGMIWPNWFZKVJRC-UHFFFAOYSA-N
XLogP3.17
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (6-methoxyisoquinolin-7-yl) 5-methylpyridine-3-carboxylate?
The IUPAC name of (6-methoxyisoquinolin-7-yl) 5-methylpyridine-3-carboxylate (CID 75498919) is (6-methoxyisoquinolin-7-yl) 5-methylpyridine-3-carboxylate.
What is the SMILES notation for (6-methoxyisoquinolin-7-yl) 5-methylpyridine-3-carboxylate?
The canonical SMILES for (6-methoxyisoquinolin-7-yl) 5-methylpyridine-3-carboxylate is COc1cc2ccncc2cc1OC(=O)c1cncc(C)c1.
What is the InChIKey of (6-methoxyisoquinolin-7-yl) 5-methylpyridine-3-carboxylate?
The InChIKey is GMIWPNWFZKVJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-11-5-14(10-19-8-11)17(20)22-16-7-13-9-18-4-3-12(13)6-15(16)21-2/h3-10H,1-2H3.
What are the key properties of (6-methoxyisoquinolin-7-yl) 5-methylpyridine-3-carboxylate?
(6-methoxyisoquinolin-7-yl) 5-methylpyridine-3-carboxylate has a molecular weight of 294.31 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxyisoquinolin-7-yl) 5-methylpyridine-3-carboxylate is sourced from PubChem (CID 75498919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).