[(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;[4-(hydroxymethyl)phenyl]boronic acid;[(3R)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone

C52H52BClN10O6 — CID 158126773

About [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;[4-(hydroxymethyl)phenyl]boronic acid;[(3R)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone

[(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;[4-(hydroxymethyl)phenyl]boronic acid;[(3R)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone (PubChem CID 158126773) has the molecular formula C52H52BClN10O6 and a molecular weight of 959.32 g/mol. Its IUPAC name is [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;[4-(hydroxymethyl)phenyl]boronic acid;[(3R)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;[4-(hydroxymethyl)phenyl]boronic acid;[(3R)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone
• PubChem CID: 158126773
• Molecular Formula: C52H52BClN10O6
• Molecular Weight: 959.32 g/mol
• Exact Mass: 958.39
• IUPAC Name: [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;[4-(hydroxymethyl)phenyl]boronic acid;[(3R)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone
• SMILES: C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(CO)cc2)c2ccncc12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(Cl)c2ccncc12.OCc1ccc(B(O)O)cc1
• InChI: InChI=1S/C26H25N5O2.C19H18ClN5O.C7H9BO3/c1-18-16-30(26(33)21-5-3-2-4-6-21)13-14-31(18)25-23-15-27-12-11-22(23)24(28-29-25)20-9-7-19(17-32)8-10-20;1-13-12-24(19(26)14-5-3-2-4-6-14)9-10-25(13)18-16-11-21-8-7-15(16)17(20)22-23-18;9-5-6-1-3-7(4-2-6)8(10)11/h2-12,15,18,32H,13-14,16-17H2,1H3;2-8,11,13H,9-10,12H2,1H3;1-4,9-11H,5H2/t18-;13-;/m11./s1
• InChIKey: FSGRUKPORJQLGA-YSKOCPKOSA-N
• XLogP: 5.42
• TPSA: 205.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.32
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;[4-(hydroxymethyl)phenyl]boronic acid;[(3R)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone?

The IUPAC name of [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;[4-(hydroxymethyl)phenyl]boronic acid;[(3R)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone (CID 158126773) is [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;[4-(hydroxymethyl)phenyl]boronic acid;[(3R)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone.

What is the SMILES notation for [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;[4-(hydroxymethyl)phenyl]boronic acid;[(3R)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone?

The canonical SMILES for [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;[4-(hydroxymethyl)phenyl]boronic acid;[(3R)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone is C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(CO)cc2)c2ccncc12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(Cl)c2ccncc12.OCc1ccc(B(O)O)cc1.

What is the InChIKey of [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;[4-(hydroxymethyl)phenyl]boronic acid;[(3R)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone?

The InChIKey is FSGRUKPORJQLGA-YSKOCPKOSA-N. The full InChI is InChI=1S/C26H25N5O2.C19H18ClN5O.C7H9BO3/c1-18-16-30(26(33)21-5-3-2-4-6-21)13-14-31(18)25-23-15-27-12-11-22(23)24(28-29-25)20-9-7-19(17-32)8-10-20;1-13-12-24(19(26)14-5-3-2-4-6-14)9-10-25(13)18-16-11-21-8-7-15(16)17(20)22-23-18;9-5-6-1-3-7(4-2-6)8(10)11/h2-12,15,18,32H,13-14,16-17H2,1H3;2-8,11,13H,9-10,12H2,1H3;1-4,9-11H,5H2/t18-;13-;/m11./s1.

What are the key properties of [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;[4-(hydroxymethyl)phenyl]boronic acid;[(3R)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone?

[(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;[4-(hydroxymethyl)phenyl]boronic acid;[(3R)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone has a molecular weight of 959.32 g/mol, XLogP of 5.42, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;[4-(hydroxymethyl)phenyl]boronic acid;[(3R)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 158126773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).