[(3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone;[(3R)-3-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone;(4-methylphenyl)boronic acid

C54H54BClN8O4 — CID 158221757

About [(3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone;[(3R)-3-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone;(4-methylphenyl)boronic acid

[(3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone;[(3R)-3-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone;(4-methylphenyl)boronic acid (PubChem CID 158221757) has the molecular formula C54H54BClN8O4 and a molecular weight of 925.34 g/mol. Its IUPAC name is [(3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone;[(3R)-3-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone;(4-methylphenyl)boronic acid.

Molecular Properties

• Compound Name: [(3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone;[(3R)-3-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone;(4-methylphenyl)boronic acid
• PubChem CID: 158221757
• Molecular Formula: C54H54BClN8O4
• Molecular Weight: 925.34 g/mol
• Exact Mass: 924.40
• IUPAC Name: [(3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone;[(3R)-3-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone;(4-methylphenyl)boronic acid
• SMILES: C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(Cl)c2ccccc12.Cc1ccc(-c2nnc(N3CCN(C(=O)c4ccccc4)C[C@H]3C)c3ccccc23)cc1.Cc1ccc(B(O)O)cc1
• InChI: InChI=1S/C27H26N4O.C20H19ClN4O.C7H9BO2/c1-19-12-14-21(15-13-19)25-23-10-6-7-11-24(23)26(29-28-25)31-17-16-30(18-20(31)2)27(32)22-8-4-3-5-9-22;1-14-13-24(20(26)15-7-3-2-4-8-15)11-12-25(14)19-17-10-6-5-9-16(17)18(21)22-23-19;1-6-2-4-7(5-3-6)8(9)10/h3-15,20H,16-18H2,1-2H3;2-10,14H,11-13H2,1H3;2-5,9-10H,1H3/t20-;14-;/m11./s1
• InChIKey: GDIBTIMNZRZNPH-MUNUKQKRSA-N
• XLogP: 8.27
• TPSA: 139.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.34
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone;[(3R)-3-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone;(4-methylphenyl)boronic acid?

The IUPAC name of [(3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone;[(3R)-3-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone;(4-methylphenyl)boronic acid (CID 158221757) is [(3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone;[(3R)-3-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone;(4-methylphenyl)boronic acid.

What is the SMILES notation for [(3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone;[(3R)-3-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone;(4-methylphenyl)boronic acid?

The canonical SMILES for [(3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone;[(3R)-3-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone;(4-methylphenyl)boronic acid is C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(Cl)c2ccccc12.Cc1ccc(-c2nnc(N3CCN(C(=O)c4ccccc4)C[C@H]3C)c3ccccc23)cc1.Cc1ccc(B(O)O)cc1.

What is the InChIKey of [(3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone;[(3R)-3-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone;(4-methylphenyl)boronic acid?

The InChIKey is GDIBTIMNZRZNPH-MUNUKQKRSA-N. The full InChI is InChI=1S/C27H26N4O.C20H19ClN4O.C7H9BO2/c1-19-12-14-21(15-13-19)25-23-10-6-7-11-24(23)26(29-28-25)31-17-16-30(18-20(31)2)27(32)22-8-4-3-5-9-22;1-14-13-24(20(26)15-7-3-2-4-8-15)11-12-25(14)19-17-10-6-5-9-16(17)18(21)22-23-19;1-6-2-4-7(5-3-6)8(9)10/h3-15,20H,16-18H2,1-2H3;2-10,14H,11-13H2,1H3;2-5,9-10H,1H3/t20-;14-;/m11./s1.

What are the key properties of [(3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone;[(3R)-3-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone;(4-methylphenyl)boronic acid?

[(3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone;[(3R)-3-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone;(4-methylphenyl)boronic acid has a molecular weight of 925.34 g/mol, XLogP of 8.27, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone;[(3R)-3-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone;(4-methylphenyl)boronic acid is sourced from PubChem (CID 158221757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).