6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(4-methoxy-4-methylpiperidin-1-yl)-3-[2-(1-methylpiperidin-4-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile;1-methylpiperidin-4-amine

C49H65N9O7 — CID 158080497

About 6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(4-methoxy-4-methylpiperidin-1-yl)-3-[2-(1-methylpiperidin-4-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile;1-methylpiperidin-4-amine

6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(4-methoxy-4-methylpiperidin-1-yl)-3-[2-(1-methylpiperidin-4-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile;1-methylpiperidin-4-amine (PubChem CID 158080497) has the molecular formula C49H65N9O7 and a molecular weight of 892.11 g/mol. Its IUPAC name is 6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(4-methoxy-4-methylpiperidin-1-yl)-3-[2-(1-methylpiperidin-4-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile;1-methylpiperidin-4-amine.

Molecular Properties

• Compound Name: 6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(4-methoxy-4-methylpiperidin-1-yl)-3-[2-(1-methylpiperidin-4-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile;1-methylpiperidin-4-amine
• PubChem CID: 158080497
• Molecular Formula: C49H65N9O7
• Molecular Weight: 892.11 g/mol
• Exact Mass: 891.50
• IUPAC Name: 6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(4-methoxy-4-methylpiperidin-1-yl)-3-[2-(1-methylpiperidin-4-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile;1-methylpiperidin-4-amine
• SMILES: CN1CCC(N)CC1.COC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C(=O)CC4CCN(C)CC4)cc32)CC1.COC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C(=O)O)cc32)CC1
• InChI: InChI=1S/C25H32N4O3.C18H19N3O4.C6H14N2/c1-25(32-3)6-10-29(11-7-25)24-19-14-21(23(31)12-17-4-8-28(2)9-5-17)27-16-18(19)13-22(30)20(24)15-26;1-18(25-2)3-5-21(6-4-18)16-12-8-14(17(23)24)20-10-11(12)7-15(22)13(16)9-19;1-8-4-2-6(7)3-5-8/h14,16-17H,4-13H2,1-3H3;8,10H,3-7H2,1-2H3,(H,23,24);6H,2-5,7H2,1H3
• InChIKey: FMWXDJCZUJJSCB-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 219.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.11
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(4-methoxy-4-methylpiperidin-1-yl)-3-[2-(1-methylpiperidin-4-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile;1-methylpiperidin-4-amine?

The IUPAC name of 6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(4-methoxy-4-methylpiperidin-1-yl)-3-[2-(1-methylpiperidin-4-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile;1-methylpiperidin-4-amine (CID 158080497) is 6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(4-methoxy-4-methylpiperidin-1-yl)-3-[2-(1-methylpiperidin-4-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile;1-methylpiperidin-4-amine.

What is the SMILES notation for 6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(4-methoxy-4-methylpiperidin-1-yl)-3-[2-(1-methylpiperidin-4-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile;1-methylpiperidin-4-amine?

The canonical SMILES for 6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(4-methoxy-4-methylpiperidin-1-yl)-3-[2-(1-methylpiperidin-4-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile;1-methylpiperidin-4-amine is CN1CCC(N)CC1.COC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C(=O)CC4CCN(C)CC4)cc32)CC1.COC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C(=O)O)cc32)CC1.

What is the InChIKey of 6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(4-methoxy-4-methylpiperidin-1-yl)-3-[2-(1-methylpiperidin-4-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile;1-methylpiperidin-4-amine?

The InChIKey is FMWXDJCZUJJSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3.C18H19N3O4.C6H14N2/c1-25(32-3)6-10-29(11-7-25)24-19-14-21(23(31)12-17-4-8-28(2)9-5-17)27-16-18(19)13-22(30)20(24)15-26;1-18(25-2)3-5-21(6-4-18)16-12-8-14(17(23)24)20-10-11(12)7-15(22)13(16)9-19;1-8-4-2-6(7)3-5-8/h14,16-17H,4-13H2,1-3H3;8,10H,3-7H2,1-2H3,(H,23,24);6H,2-5,7H2,1H3.

What are the key properties of 6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(4-methoxy-4-methylpiperidin-1-yl)-3-[2-(1-methylpiperidin-4-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile;1-methylpiperidin-4-amine?

6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(4-methoxy-4-methylpiperidin-1-yl)-3-[2-(1-methylpiperidin-4-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile;1-methylpiperidin-4-amine has a molecular weight of 892.11 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(4-methoxy-4-methylpiperidin-1-yl)-3-[2-(1-methylpiperidin-4-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile;1-methylpiperidin-4-amine is sourced from PubChem (CID 158080497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).