4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]phthalazin-6-yl]piperazin-2-one;4-[4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one

C48H53N11O2S — CID 160535952

About 4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]phthalazin-6-yl]piperazin-2-one;4-[4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one

4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]phthalazin-6-yl]piperazin-2-one;4-[4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one (PubChem CID 160535952) has the molecular formula C48H53N11O2S and a molecular weight of 848.09 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]phthalazin-6-yl]piperazin-2-one;4-[4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]phthalazin-6-yl]piperazin-2-one;4-[4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one
• PubChem CID: 160535952
• Molecular Formula: C48H53N11O2S
• Molecular Weight: 848.09 g/mol
• Exact Mass: 847.41
• IUPAC Name: 4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]phthalazin-6-yl]piperazin-2-one;4-[4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one
• SMILES: CNCc1ccccc1-c1ccc([C@@H](C)Nc2nncc3ccc(N4CCNC(=O)C4)cc23)s1.Cc1cccc([C@@H](C)Nc2nncc3ccc(N4CCNC(=O)C4)cc23)c1C
• InChI: InChI=1S/C26H28N6OS.C22H25N5O/c1-17(23-9-10-24(34-23)21-6-4-3-5-18(21)14-27-2)30-26-22-13-20(8-7-19(22)15-29-31-26)32-12-11-28-25(33)16-32;1-14-5-4-6-19(15(14)2)16(3)25-22-20-11-18(8-7-17(20)12-24-26-22)27-10-9-23-21(28)13-27/h3-10,13,15,17,27H,11-12,14,16H2,1-2H3,(H,28,33)(H,30,31);4-8,11-12,16H,9-10,13H2,1-3H3,(H,23,28)(H,25,26)/t17-;16-/m11/s1
• InChIKey: QWDSNKPOUYLUAH-IWOKJYGASA-N
• XLogP: 7.54
• TPSA: 152.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.09
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]phthalazin-6-yl]piperazin-2-one;4-[4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one?

The IUPAC name of 4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]phthalazin-6-yl]piperazin-2-one;4-[4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one (CID 160535952) is 4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]phthalazin-6-yl]piperazin-2-one;4-[4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one.

What is the SMILES notation for 4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]phthalazin-6-yl]piperazin-2-one;4-[4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one?

The canonical SMILES for 4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]phthalazin-6-yl]piperazin-2-one;4-[4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one is CNCc1ccccc1-c1ccc([C@@H](C)Nc2nncc3ccc(N4CCNC(=O)C4)cc23)s1.Cc1cccc([C@@H](C)Nc2nncc3ccc(N4CCNC(=O)C4)cc23)c1C.

What is the InChIKey of 4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]phthalazin-6-yl]piperazin-2-one;4-[4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one?

The InChIKey is QWDSNKPOUYLUAH-IWOKJYGASA-N. The full InChI is InChI=1S/C26H28N6OS.C22H25N5O/c1-17(23-9-10-24(34-23)21-6-4-3-5-18(21)14-27-2)30-26-22-13-20(8-7-19(22)15-29-31-26)32-12-11-28-25(33)16-32;1-14-5-4-6-19(15(14)2)16(3)25-22-20-11-18(8-7-17(20)12-24-26-22)27-10-9-23-21(28)13-27/h3-10,13,15,17,27H,11-12,14,16H2,1-2H3,(H,28,33)(H,30,31);4-8,11-12,16H,9-10,13H2,1-3H3,(H,23,28)(H,25,26)/t17-;16-/m11/s1.

What are the key properties of 4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]phthalazin-6-yl]piperazin-2-one;4-[4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one?

4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]phthalazin-6-yl]piperazin-2-one;4-[4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one has a molecular weight of 848.09 g/mol, XLogP of 7.54, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]phthalazin-6-yl]piperazin-2-one;4-[4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one is sourced from PubChem (CID 160535952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).