3-[3-methyl-2-oxo-4-(7-piperidin-4-yloxyheptyl)benzimidazol-1-yl]piperidine-2,5-dione

C25H36N4O4 — CID 170320352

IUPAC3-[3-methyl-2-oxo-4-(7-piperidin-4-yloxyheptyl)benzimidazol-1-yl]piperidine-2,5-dione
SMILESCn1c(=O)n(C2CC(=O)CNC2=O)c2cccc(CCCCCCCOC3CCNCC3)c21
InChIInChI=1S/C25H36N4O4/c1-28-23-18(8-5-3-2-4-6-15-33-20-11-13-26-14-12-20)9-7-10-21(23)29(25(28)32)22-16-19(30)17-27-24(22)31/h7,9-10,20,22,26H,2-6,8,11-17H2,1H3,(H,27,31)
InChIKeyXLMKXRVRDCWTJY-UHFFFAOYSA-N
MW456.59 g/mol
LogP2.23
Rot. Bonds10

About 3-[3-methyl-2-oxo-4-(7-piperidin-4-yloxyheptyl)benzimidazol-1-yl]piperidine-2,5-dione

3-[3-methyl-2-oxo-4-(7-piperidin-4-yloxyheptyl)benzimidazol-1-yl]piperidine-2,5-dione (PubChem CID 170320352) has the molecular formula C25H36N4O4 and a molecular weight of 456.59 g/mol. Its IUPAC name is 3-[3-methyl-2-oxo-4-(7-piperidin-4-yloxyheptyl)benzimidazol-1-yl]piperidine-2,5-dione.

Molecular Properties

Compound Name3-[3-methyl-2-oxo-4-(7-piperidin-4-yloxyheptyl)benzimidazol-1-yl]piperidine-2,5-dione
PubChem CID170320352
Molecular FormulaC25H36N4O4
Molecular Weight456.59 g/mol
Exact Mass456.27
IUPAC Name3-[3-methyl-2-oxo-4-(7-piperidin-4-yloxyheptyl)benzimidazol-1-yl]piperidine-2,5-dione
SMILESCn1c(=O)n(C2CC(=O)CNC2=O)c2cccc(CCCCCCCOC3CCNCC3)c21
InChIInChI=1S/C25H36N4O4/c1-28-23-18(8-5-3-2-4-6-15-33-20-11-13-26-14-12-20)9-7-10-21(23)29(25(28)32)22-16-19(30)17-27-24(22)31/h7,9-10,20,22,26H,2-6,8,11-17H2,1H3,(H,27,31)
InChIKeyXLMKXRVRDCWTJY-UHFFFAOYSA-N
XLogP2.23
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-2-oxo-4-(7-piperidin-4-yloxyheptyl)benzimidazol-1-yl]piperidine-2,5-dione?
The IUPAC name of 3-[3-methyl-2-oxo-4-(7-piperidin-4-yloxyheptyl)benzimidazol-1-yl]piperidine-2,5-dione (CID 170320352) is 3-[3-methyl-2-oxo-4-(7-piperidin-4-yloxyheptyl)benzimidazol-1-yl]piperidine-2,5-dione.
What is the SMILES notation for 3-[3-methyl-2-oxo-4-(7-piperidin-4-yloxyheptyl)benzimidazol-1-yl]piperidine-2,5-dione?
The canonical SMILES for 3-[3-methyl-2-oxo-4-(7-piperidin-4-yloxyheptyl)benzimidazol-1-yl]piperidine-2,5-dione is Cn1c(=O)n(C2CC(=O)CNC2=O)c2cccc(CCCCCCCOC3CCNCC3)c21.
What is the InChIKey of 3-[3-methyl-2-oxo-4-(7-piperidin-4-yloxyheptyl)benzimidazol-1-yl]piperidine-2,5-dione?
The InChIKey is XLMKXRVRDCWTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O4/c1-28-23-18(8-5-3-2-4-6-15-33-20-11-13-26-14-12-20)9-7-10-21(23)29(25(28)32)22-16-19(30)17-27-24(22)31/h7,9-10,20,22,26H,2-6,8,11-17H2,1H3,(H,27,31).
What are the key properties of 3-[3-methyl-2-oxo-4-(7-piperidin-4-yloxyheptyl)benzimidazol-1-yl]piperidine-2,5-dione?
3-[3-methyl-2-oxo-4-(7-piperidin-4-yloxyheptyl)benzimidazol-1-yl]piperidine-2,5-dione has a molecular weight of 456.59 g/mol, XLogP of 2.23, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-2-oxo-4-(7-piperidin-4-yloxyheptyl)benzimidazol-1-yl]piperidine-2,5-dione is sourced from PubChem (CID 170320352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).