3-[3-methyl-2-oxo-4-[(4-piperidin-4-ylpiperazin-1-yl)methyl]benzimidazol-1-yl]piperidine-2,6-dione

C23H32N6O3 — CID 170320481

IUPAC3-[3-methyl-2-oxo-4-[(4-piperidin-4-ylpiperazin-1-yl)methyl]benzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CN3CCN(C4CCNCC4)CC3)c21
InChIInChI=1S/C23H32N6O3/c1-26-21-16(15-27-11-13-28(14-12-27)17-7-9-24-10-8-17)3-2-4-18(21)29(23(26)32)19-5-6-20(30)25-22(19)31/h2-4,17,19,24H,5-15H2,1H3,(H,25,30,31)
InChIKeyHLLNSNOMQBILKW-UHFFFAOYSA-N
MW440.55 g/mol
LogP0.19
Rot. Bonds4

About 3-[3-methyl-2-oxo-4-[(4-piperidin-4-ylpiperazin-1-yl)methyl]benzimidazol-1-yl]piperidine-2,6-dione

3-[3-methyl-2-oxo-4-[(4-piperidin-4-ylpiperazin-1-yl)methyl]benzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 170320481) has the molecular formula C23H32N6O3 and a molecular weight of 440.55 g/mol. Its IUPAC name is 3-[3-methyl-2-oxo-4-[(4-piperidin-4-ylpiperazin-1-yl)methyl]benzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-methyl-2-oxo-4-[(4-piperidin-4-ylpiperazin-1-yl)methyl]benzimidazol-1-yl]piperidine-2,6-dione
PubChem CID170320481
Molecular FormulaC23H32N6O3
Molecular Weight440.55 g/mol
Exact Mass440.25
IUPAC Name3-[3-methyl-2-oxo-4-[(4-piperidin-4-ylpiperazin-1-yl)methyl]benzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CN3CCN(C4CCNCC4)CC3)c21
InChIInChI=1S/C23H32N6O3/c1-26-21-16(15-27-11-13-28(14-12-27)17-7-9-24-10-8-17)3-2-4-18(21)29(23(26)32)19-5-6-20(30)25-22(19)31/h2-4,17,19,24H,5-15H2,1H3,(H,25,30,31)
InChIKeyHLLNSNOMQBILKW-UHFFFAOYSA-N
XLogP0.19
TPSA91.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[3-methyl-2-oxo-4-[[4-(piperidin-4-ylmethyl)piperidin-1-yl]methyl]benzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
CID 175814867
3-[3-methyl-2-oxo-4-[[4-(piperidin-4-ylmethoxy)piperidin-1-yl]methyl]benzimidazol-1-yl]piperidine-2,6-dione
CID 146599253
3-[3-methyl-4-[[4-(methylamino)piperidin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 138696058
3-[3-methyl-2-oxo-4-(piperidin-4-ylmethyl)benzimidazol-1-yl]piperidine-2,6-dione
CID 146599691
4-[2-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]ethyl]piperidine-1-carbaldehyde
CID 170572951
3-[4-[3-(3,9-diazaspiro[5.5]undecan-3-yl)propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 146599142
3-[3-methyl-4-(2-methylpropyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166800461
3-[3-methyl-2-oxo-4-[4-(1-piperidin-4-ylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
CID 175889537
3-[3-methyl-2-oxo-4-(4-oxo-4-piperazin-1-ylbutyl)benzimidazol-1-yl]piperidine-2,6-dione
CID 146599424
3-[4-(2-methoxyethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;morpholine
CID 155750823
3-[3-oxo-4-[[4-(1-piperidin-4-ylpiperidin-4-yl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729264
tert-butyl N-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]carbamate
CID 138696063

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-2-oxo-4-[(4-piperidin-4-ylpiperazin-1-yl)methyl]benzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-methyl-2-oxo-4-[(4-piperidin-4-ylpiperazin-1-yl)methyl]benzimidazol-1-yl]piperidine-2,6-dione (CID 170320481) is 3-[3-methyl-2-oxo-4-[(4-piperidin-4-ylpiperazin-1-yl)methyl]benzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-methyl-2-oxo-4-[(4-piperidin-4-ylpiperazin-1-yl)methyl]benzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-methyl-2-oxo-4-[(4-piperidin-4-ylpiperazin-1-yl)methyl]benzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CN3CCN(C4CCNCC4)CC3)c21.
What is the InChIKey of 3-[3-methyl-2-oxo-4-[(4-piperidin-4-ylpiperazin-1-yl)methyl]benzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is HLLNSNOMQBILKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3/c1-26-21-16(15-27-11-13-28(14-12-27)17-7-9-24-10-8-17)3-2-4-18(21)29(23(26)32)19-5-6-20(30)25-22(19)31/h2-4,17,19,24H,5-15H2,1H3,(H,25,30,31).
What are the key properties of 3-[3-methyl-2-oxo-4-[(4-piperidin-4-ylpiperazin-1-yl)methyl]benzimidazol-1-yl]piperidine-2,6-dione?
3-[3-methyl-2-oxo-4-[(4-piperidin-4-ylpiperazin-1-yl)methyl]benzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 440.55 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-2-oxo-4-[(4-piperidin-4-ylpiperazin-1-yl)methyl]benzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170320481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).