ethyl 2-(6-cyano-5-hydroxy-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;methyl 5-(3-cyano-2-oxopropyl)-2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)pyridine-4-carboxylate

C33H36N4O9 — CID 161399280

About ethyl 2-(6-cyano-5-hydroxy-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;methyl 5-(3-cyano-2-oxopropyl)-2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)pyridine-4-carboxylate

ethyl 2-(6-cyano-5-hydroxy-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;methyl 5-(3-cyano-2-oxopropyl)-2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)pyridine-4-carboxylate (PubChem CID 161399280) has the molecular formula C33H36N4O9 and a molecular weight of 632.67 g/mol. Its IUPAC name is ethyl 2-(6-cyano-5-hydroxy-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;methyl 5-(3-cyano-2-oxopropyl)-2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)pyridine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-(6-cyano-5-hydroxy-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;methyl 5-(3-cyano-2-oxopropyl)-2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)pyridine-4-carboxylate
• PubChem CID: 161399280
• Molecular Formula: C33H36N4O9
• Molecular Weight: 632.67 g/mol
• Exact Mass: 632.25
• IUPAC Name: ethyl 2-(6-cyano-5-hydroxy-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;methyl 5-(3-cyano-2-oxopropyl)-2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)pyridine-4-carboxylate
• SMILES: CCOC(=O)C(C)(C)c1cc(C(=O)OC)c(CC(=O)CC#N)cn1.CCOC(=O)C(C)(C)c1cc2c(cn1)CC(=O)C(C#N)=C2O
• InChI: InChI=1S/C17H20N2O5.C16H16N2O4/c1-5-24-16(22)17(2,3)14-9-13(15(21)23-4)11(10-19-14)8-12(20)6-7-18;1-4-22-15(21)16(2,3)13-6-10-9(8-18-13)5-12(19)11(7-17)14(10)20/h9-10H,5-6,8H2,1-4H3;6,8,20H,4-5H2,1-3H3
• InChIKey: VUAGFHSVSFQNIM-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 206.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.67
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-cyano-5-hydroxy-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;methyl 5-(3-cyano-2-oxopropyl)-2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)pyridine-4-carboxylate?

The IUPAC name of ethyl 2-(6-cyano-5-hydroxy-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;methyl 5-(3-cyano-2-oxopropyl)-2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)pyridine-4-carboxylate (CID 161399280) is ethyl 2-(6-cyano-5-hydroxy-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;methyl 5-(3-cyano-2-oxopropyl)-2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)pyridine-4-carboxylate.

What is the SMILES notation for ethyl 2-(6-cyano-5-hydroxy-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;methyl 5-(3-cyano-2-oxopropyl)-2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)pyridine-4-carboxylate?

The canonical SMILES for ethyl 2-(6-cyano-5-hydroxy-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;methyl 5-(3-cyano-2-oxopropyl)-2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)pyridine-4-carboxylate is CCOC(=O)C(C)(C)c1cc(C(=O)OC)c(CC(=O)CC#N)cn1.CCOC(=O)C(C)(C)c1cc2c(cn1)CC(=O)C(C#N)=C2O.

What is the InChIKey of ethyl 2-(6-cyano-5-hydroxy-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;methyl 5-(3-cyano-2-oxopropyl)-2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)pyridine-4-carboxylate?

The InChIKey is VUAGFHSVSFQNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5.C16H16N2O4/c1-5-24-16(22)17(2,3)14-9-13(15(21)23-4)11(10-19-14)8-12(20)6-7-18;1-4-22-15(21)16(2,3)13-6-10-9(8-18-13)5-12(19)11(7-17)14(10)20/h9-10H,5-6,8H2,1-4H3;6,8,20H,4-5H2,1-3H3.

What are the key properties of ethyl 2-(6-cyano-5-hydroxy-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;methyl 5-(3-cyano-2-oxopropyl)-2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)pyridine-4-carboxylate?

ethyl 2-(6-cyano-5-hydroxy-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;methyl 5-(3-cyano-2-oxopropyl)-2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)pyridine-4-carboxylate has a molecular weight of 632.67 g/mol, XLogP of 3.57, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(6-cyano-5-hydroxy-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;methyl 5-(3-cyano-2-oxopropyl)-2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)pyridine-4-carboxylate is sourced from PubChem (CID 161399280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).