1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-4-benzyl-6-chlorophthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one

C30H29ClN6O — CID 142388417

About 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-4-benzyl-6-chlorophthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-4-benzyl-6-chlorophthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 142388417) has the molecular formula C30H29ClN6O and a molecular weight of 525.06 g/mol. Its IUPAC name is 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-4-benzyl-6-chlorophthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-4-benzyl-6-chlorophthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 142388417
• Molecular Formula: C30H29ClN6O
• Molecular Weight: 525.06 g/mol
• Exact Mass: 524.21
• IUPAC Name: 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-4-benzyl-6-chlorophthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: [H]/N=C/c1c(N)ccc(C)c1-c1cc2c(N3CCN(C(=O)C=C)CC3)nnc(Cc3ccccc3)c2cc1Cl
• InChI: InChI=1S/C30H29ClN6O/c1-3-28(38)36-11-13-37(14-12-36)30-22-16-23(29-19(2)9-10-26(33)24(29)18-32)25(31)17-21(22)27(34-35-30)15-20-7-5-4-6-8-20/h3-10,16-18,32H,1,11-15,33H2,2H3/b32-18+
• InChIKey: UWZGHVQUDFYMFJ-KCSSXMTESA-N
• XLogP: 5.26
• TPSA: 99.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.06
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-4-benzyl-6-chlorophthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-4-benzyl-6-chlorophthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one (CID 142388417) is 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-4-benzyl-6-chlorophthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-4-benzyl-6-chlorophthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-4-benzyl-6-chlorophthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one is [H]/N=C/c1c(N)ccc(C)c1-c1cc2c(N3CCN(C(=O)C=C)CC3)nnc(Cc3ccccc3)c2cc1Cl.

What is the InChIKey of 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-4-benzyl-6-chlorophthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is UWZGHVQUDFYMFJ-KCSSXMTESA-N. The full InChI is InChI=1S/C30H29ClN6O/c1-3-28(38)36-11-13-37(14-12-36)30-22-16-23(29-19(2)9-10-26(33)24(29)18-32)25(31)17-21(22)27(34-35-30)15-20-7-5-4-6-8-20/h3-10,16-18,32H,1,11-15,33H2,2H3/b32-18+.

What are the key properties of 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-4-benzyl-6-chlorophthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-4-benzyl-6-chlorophthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 525.06 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-4-benzyl-6-chlorophthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 142388417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).