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

C41H48Cl2N10O7 — CID 166141928

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

3-[4-[2-[2-[2-[2-[4-[[[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-1,3-dioxoinden-2-yl]piperidine-2,6-dione (PubChem CID 166141928) has the molecular formula C41H48Cl2N10O7 and a molecular weight of 863.80 g/mol. Its IUPAC name is 3-[4-[2-[2-[2-[2-[4-[[[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-1,3-dioxoinden-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[2-[2-[2-[2-[4-[[[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-1,3-dioxoinden-2-yl]piperidine-2,6-dione
• PubChem CID: 166141928
• Molecular Formula: C41H48Cl2N10O7
• Molecular Weight: 863.80 g/mol
• Exact Mass: 862.31
• IUPAC Name: 3-[4-[2-[2-[2-[2-[4-[[[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-1,3-dioxoinden-2-yl]piperidine-2,6-dione
• SMILES: CC1(NCc2cn(CCOCCOCCOCCNc3cccc4c3C(=O)C(C3CCC(=O)NC3=O)C4=O)nn2)CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
• InChI: InChI=1S/C41H48Cl2N10O7/c1-41(10-13-52(14-11-41)31-23-46-36(39(44)48-31)28-5-2-6-29(42)35(28)43)47-22-25-24-53(51-50-25)15-17-59-19-21-60-20-18-58-16-12-45-30-7-3-4-26-33(30)38(56)34(37(26)55)27-8-9-32(54)49-40(27)57/h2-7,23-24,27,34,45,47H,8-22H2,1H3,(H2,44,48)(H,49,54,57)
• InChIKey: LUMNEDUUOAAKDK-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 217.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.80
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[4-[2-[2-[2-[2-[4-[[[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-1,3-dioxoinden-2-yl]piperidine-2,6-dione (CID 166141928) is 3-[4-[2-[2-[2-[2-[4-[[[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-1,3-dioxoinden-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[2-[2-[2-[2-[4-[[[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-1,3-dioxoinden-2-yl]piperidine-2,6-dione is CC1(NCc2cn(CCOCCOCCOCCNc3cccc4c3C(=O)C(C3CCC(=O)NC3=O)C4=O)nn2)CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1.

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

The InChIKey is LUMNEDUUOAAKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48Cl2N10O7/c1-41(10-13-52(14-11-41)31-23-46-36(39(44)48-31)28-5-2-6-29(42)35(28)43)47-22-25-24-53(51-50-25)15-17-59-19-21-60-20-18-58-16-12-45-30-7-3-4-26-33(30)38(56)34(37(26)55)27-8-9-32(54)49-40(27)57/h2-7,23-24,27,34,45,47H,8-22H2,1H3,(H2,44,48)(H,49,54,57).

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

3-[4-[2-[2-[2-[2-[4-[[[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-1,3-dioxoinden-2-yl]piperidine-2,6-dione has a molecular weight of 863.80 g/mol, XLogP of 3.98, 19 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2-[2-[2-[4-[[[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-1,3-dioxoinden-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166141928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).