3-[3-methyl-2-oxo-5-[2-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethoxy]ethylamino]benzimidazol-1-yl]piperidine-2,6-dione;hydrochloride

C27H43ClN6O7 — CID 175814718

About 3-[3-methyl-2-oxo-5-[2-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethoxy]ethylamino]benzimidazol-1-yl]piperidine-2,6-dione;hydrochloride

3-[3-methyl-2-oxo-5-[2-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethoxy]ethylamino]benzimidazol-1-yl]piperidine-2,6-dione;hydrochloride (PubChem CID 175814718) has the molecular formula C27H43ClN6O7 and a molecular weight of 599.13 g/mol. Its IUPAC name is 3-[3-methyl-2-oxo-5-[2-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethoxy]ethylamino]benzimidazol-1-yl]piperidine-2,6-dione;hydrochloride.

Molecular Properties

• Compound Name: 3-[3-methyl-2-oxo-5-[2-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethoxy]ethylamino]benzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
• PubChem CID: 175814718
• Molecular Formula: C27H43ClN6O7
• Molecular Weight: 599.13 g/mol
• Exact Mass: 598.29
• IUPAC Name: 3-[3-methyl-2-oxo-5-[2-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethoxy]ethylamino]benzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
• SMILES: Cl.Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(NCCOCCOCCOCCOCCN3CCNCC3)cc21
• InChI: InChI=1S/C27H42N6O7.ClH/c1-31-24-20-21(2-3-22(24)33(27(31)36)23-4-5-25(34)30-26(23)35)29-8-12-37-14-16-39-18-19-40-17-15-38-13-11-32-9-6-28-7-10-32;/h2-3,20,23,28-29H,4-19H2,1H3,(H,30,34,35);1H
• InChIKey: RJBKHRIVAWNHHD-UHFFFAOYSA-N
• XLogP: 0.12
• TPSA: 137.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.13
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[3-methyl-2-oxo-5-[2-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethoxy]ethylamino]benzimidazol-1-yl]piperidine-2,6-dione;hydrochloride?

The IUPAC name of 3-[3-methyl-2-oxo-5-[2-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethoxy]ethylamino]benzimidazol-1-yl]piperidine-2,6-dione;hydrochloride (CID 175814718) is 3-[3-methyl-2-oxo-5-[2-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethoxy]ethylamino]benzimidazol-1-yl]piperidine-2,6-dione;hydrochloride.

What is the SMILES notation for 3-[3-methyl-2-oxo-5-[2-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethoxy]ethylamino]benzimidazol-1-yl]piperidine-2,6-dione;hydrochloride?

The canonical SMILES for 3-[3-methyl-2-oxo-5-[2-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethoxy]ethylamino]benzimidazol-1-yl]piperidine-2,6-dione;hydrochloride is Cl.Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(NCCOCCOCCOCCOCCN3CCNCC3)cc21.

What is the InChIKey of 3-[3-methyl-2-oxo-5-[2-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethoxy]ethylamino]benzimidazol-1-yl]piperidine-2,6-dione;hydrochloride?

The InChIKey is RJBKHRIVAWNHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N6O7.ClH/c1-31-24-20-21(2-3-22(24)33(27(31)36)23-4-5-25(34)30-26(23)35)29-8-12-37-14-16-39-18-19-40-17-15-38-13-11-32-9-6-28-7-10-32;/h2-3,20,23,28-29H,4-19H2,1H3,(H,30,34,35);1H.

What are the key properties of 3-[3-methyl-2-oxo-5-[2-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethoxy]ethylamino]benzimidazol-1-yl]piperidine-2,6-dione;hydrochloride?

3-[3-methyl-2-oxo-5-[2-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethoxy]ethylamino]benzimidazol-1-yl]piperidine-2,6-dione;hydrochloride has a molecular weight of 599.13 g/mol, XLogP of 0.12, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methyl-2-oxo-5-[2-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethoxy]ethylamino]benzimidazol-1-yl]piperidine-2,6-dione;hydrochloride is sourced from PubChem (CID 175814718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).