3-acetyl-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile

C38H44N6O6 — CID 158653106

About 3-acetyl-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile

3-acetyl-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile (PubChem CID 158653106) has the molecular formula C38H44N6O6 and a molecular weight of 680.81 g/mol. Its IUPAC name is 3-acetyl-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile.

Molecular Properties

• Compound Name: 3-acetyl-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
• PubChem CID: 158653106
• Molecular Formula: C38H44N6O6
• Molecular Weight: 680.81 g/mol
• Exact Mass: 680.33
• IUPAC Name: 3-acetyl-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
• SMILES: COC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C(C)=O)cc32)CC1.COC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C(C)O)cc32)CC1
• InChI: InChI=1S/C19H23N3O3.C19H21N3O3/c2*1-12(23)16-9-14-13(11-21-16)8-17(24)15(10-20)18(14)22-6-4-19(2,25-3)5-7-22/h9,11-12,23H,4-8H2,1-3H3;9,11H,4-8H2,1-3H3
• InChIKey: IBUHYPWEEKZYGB-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 169.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.81
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?

The IUPAC name of 3-acetyl-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile (CID 158653106) is 3-acetyl-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile.

What is the SMILES notation for 3-acetyl-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?

The canonical SMILES for 3-acetyl-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile is COC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C(C)=O)cc32)CC1.COC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C(C)O)cc32)CC1.

What is the InChIKey of 3-acetyl-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?

The InChIKey is IBUHYPWEEKZYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3.C19H21N3O3/c2*1-12(23)16-9-14-13(11-21-16)8-17(24)15(10-20)18(14)22-6-4-19(2,25-3)5-7-22/h9,11-12,23H,4-8H2,1-3H3;9,11H,4-8H2,1-3H3.

What are the key properties of 3-acetyl-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?

3-acetyl-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile has a molecular weight of 680.81 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 158653106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).