3-[8-[2-[2-[2-[2-[2-[4-[[[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]-4,5-dihydrotriazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione

C42H54Cl2N12O7 — CID 167296974

About 3-[8-[2-[2-[2-[2-[2-[4-[[[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]-4,5-dihydrotriazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione

3-[8-[2-[2-[2-[2-[2-[4-[[[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]-4,5-dihydrotriazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione (PubChem CID 167296974) has the molecular formula C42H54Cl2N12O7 and a molecular weight of 909.88 g/mol. Its IUPAC name is 3-[8-[2-[2-[2-[2-[2-[4-[[[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]-4,5-dihydrotriazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[8-[2-[2-[2-[2-[2-[4-[[[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]-4,5-dihydrotriazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione
• PubChem CID: 167296974
• Molecular Formula: C42H54Cl2N12O7
• Molecular Weight: 909.88 g/mol
• Exact Mass: 908.36
• IUPAC Name: 3-[8-[2-[2-[2-[2-[2-[4-[[[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]-4,5-dihydrotriazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione
• SMILES: CC1(NCC2CN(CCOCCOCCOCCOCCNc3cccc4cnn(C5CCC(=O)NC5=O)c(=O)c34)N=N2)CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
• InChI: InChI=1S/C42H54Cl2N12O7/c1-42(10-13-54(14-11-42)34-26-47-38(39(45)50-34)30-5-3-6-31(43)37(30)44)48-25-29-27-55(53-52-29)15-17-61-19-21-63-23-22-62-20-18-60-16-12-46-32-7-2-4-28-24-49-56(41(59)36(28)32)33-8-9-35(57)51-40(33)58/h2-7,24,26,29,33,46,48H,8-23,25,27H2,1H3,(H2,45,50)(H,51,57,58)
• InChIKey: UFWICPSWXIPAOQ-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 225.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.88
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[8-[2-[2-[2-[2-[2-[4-[[[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]-4,5-dihydrotriazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[8-[2-[2-[2-[2-[2-[4-[[[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]-4,5-dihydrotriazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione (CID 167296974) is 3-[8-[2-[2-[2-[2-[2-[4-[[[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]-4,5-dihydrotriazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[8-[2-[2-[2-[2-[2-[4-[[[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]-4,5-dihydrotriazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[8-[2-[2-[2-[2-[2-[4-[[[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]-4,5-dihydrotriazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione is CC1(NCC2CN(CCOCCOCCOCCOCCNc3cccc4cnn(C5CCC(=O)NC5=O)c(=O)c34)N=N2)CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1.

What is the InChIKey of 3-[8-[2-[2-[2-[2-[2-[4-[[[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]-4,5-dihydrotriazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione?

The InChIKey is UFWICPSWXIPAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54Cl2N12O7/c1-42(10-13-54(14-11-42)34-26-47-38(39(45)50-34)30-5-3-6-31(43)37(30)44)48-25-29-27-55(53-52-29)15-17-61-19-21-63-23-22-62-20-18-60-16-12-46-32-7-2-4-28-24-49-56(41(59)36(28)32)33-8-9-35(57)51-40(33)58/h2-7,24,26,29,33,46,48H,8-23,25,27H2,1H3,(H2,45,50)(H,51,57,58).

What are the key properties of 3-[8-[2-[2-[2-[2-[2-[4-[[[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]-4,5-dihydrotriazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione?

3-[8-[2-[2-[2-[2-[2-[4-[[[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]-4,5-dihydrotriazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione has a molecular weight of 909.88 g/mol, XLogP of 3.90, 22 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[2-[2-[2-[2-[2-[4-[[[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]-4,5-dihydrotriazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167296974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).