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-methylazetidin-3-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile;1-methylazetidin-3-amine;2,2,2-trifluoroacetic acid

C47H58F3N9O9 — CID 160648568

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-methylazetidin-3-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile;1-methylazetidin-3-amine;2,2,2-trifluoroacetic acid

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-methylazetidin-3-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile;1-methylazetidin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 160648568) has the molecular formula C47H58F3N9O9 and a molecular weight of 950.03 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-methylazetidin-3-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile;1-methylazetidin-3-amine;2,2,2-trifluoroacetic acid.

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-methylazetidin-3-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile;1-methylazetidin-3-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 160648568
• Molecular Formula: C47H58F3N9O9
• Molecular Weight: 950.03 g/mol
• Exact Mass: 949.43
• 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-methylazetidin-3-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile;1-methylazetidin-3-amine;2,2,2-trifluoroacetic acid
• SMILES: CN1CC(N)C1.COC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C(=O)CC4CN(C)C4)cc32)CC1.COC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C(=O)O)cc32)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H28N4O3.C18H19N3O4.C4H10N2.C2HF3O2/c1-23(30-3)4-6-27(7-5-23)22-17-10-19(21(29)8-15-13-26(2)14-15)25-12-16(17)9-20(28)18(22)11-24;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;1-6-2-4(5)3-6;3-2(4,5)1(6)7/h10,12,15H,4-9,13-14H2,1-3H3;8,10H,3-7H2,1-2H3,(H,23,24);4H,2-3,5H2,1H3;(H,6,7)
• InChIKey: RAPAQNSFTLTBFP-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 256.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.03
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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-methylazetidin-3-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile;1-methylazetidin-3-amine;2,2,2-trifluoroacetic acid?

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-methylazetidin-3-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile;1-methylazetidin-3-amine;2,2,2-trifluoroacetic acid (CID 160648568) 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-methylazetidin-3-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile;1-methylazetidin-3-amine;2,2,2-trifluoroacetic acid.

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-methylazetidin-3-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile;1-methylazetidin-3-amine;2,2,2-trifluoroacetic acid?

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-methylazetidin-3-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile;1-methylazetidin-3-amine;2,2,2-trifluoroacetic acid is CN1CC(N)C1.COC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C(=O)CC4CN(C)C4)cc32)CC1.COC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C(=O)O)cc32)CC1.O=C(O)C(F)(F)F.

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-methylazetidin-3-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile;1-methylazetidin-3-amine;2,2,2-trifluoroacetic acid?

The InChIKey is RAPAQNSFTLTBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3.C18H19N3O4.C4H10N2.C2HF3O2/c1-23(30-3)4-6-27(7-5-23)22-17-10-19(21(29)8-15-13-26(2)14-15)25-12-16(17)9-20(28)18(22)11-24;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;1-6-2-4(5)3-6;3-2(4,5)1(6)7/h10,12,15H,4-9,13-14H2,1-3H3;8,10H,3-7H2,1-2H3,(H,23,24);4H,2-3,5H2,1H3;(H,6,7).

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-methylazetidin-3-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile;1-methylazetidin-3-amine;2,2,2-trifluoroacetic acid?

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-methylazetidin-3-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile;1-methylazetidin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 950.03 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 16 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-methylazetidin-3-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile;1-methylazetidin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160648568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).