3-[4-(2,8-diazaspiro[4.5]decan-2-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C21H27N5O3 — CID 178005451

IUPAC3-[4-(2,8-diazaspiro[4.5]decan-2-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3CCC4(CCNCC4)C3)c21
InChIInChI=1S/C21H27N5O3/c1-24-18-14(25-12-9-21(13-25)7-10-22-11-8-21)3-2-4-15(18)26(20(24)29)16-5-6-17(27)23-19(16)28/h2-4,16,22H,5-13H2,1H3,(H,23,27,28)
InChIKeyFWUQOPIGEHJWLQ-UHFFFAOYSA-N
MW397.48 g/mol
LogP0.90
Rot. Bonds2

About 3-[4-(2,8-diazaspiro[4.5]decan-2-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-(2,8-diazaspiro[4.5]decan-2-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 178005451) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-[4-(2,8-diazaspiro[4.5]decan-2-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-(2,8-diazaspiro[4.5]decan-2-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID178005451
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name3-[4-(2,8-diazaspiro[4.5]decan-2-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3CCC4(CCNCC4)C3)c21
InChIInChI=1S/C21H27N5O3/c1-24-18-14(25-12-9-21(13-25)7-10-22-11-8-21)3-2-4-15(18)26(20(24)29)16-5-6-17(27)23-19(16)28/h2-4,16,22H,5-13H2,1H3,(H,23,27,28)
InChIKeyFWUQOPIGEHJWLQ-UHFFFAOYSA-N
XLogP0.90
TPSA88.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-aminopiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 156823555
3-[4-[3-(3,9-diazaspiro[5.5]undecan-3-yl)propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 146599142
1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidine-3-carbaldehyde
CID 166537251
3-[4-[(3S)-3-methoxypiperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 169120224
3-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 164568094
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-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 177065282
3-[4-[4-[(1-fluorocyclohexyl)methyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 174347640
3-[3-methyl-2-oxo-4-(piperidin-4-ylmethyl)benzimidazol-1-yl]piperidine-2,6-dione
CID 146599691
3-(3,4-dimethyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione;ethane
CID 163400444
3-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 167156651
1-methyl-3-(3-methyl-2-oxo-4-piperazin-1-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 164567416

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,8-diazaspiro[4.5]decan-2-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-(2,8-diazaspiro[4.5]decan-2-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 178005451) is 3-[4-(2,8-diazaspiro[4.5]decan-2-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-(2,8-diazaspiro[4.5]decan-2-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-(2,8-diazaspiro[4.5]decan-2-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3CCC4(CCNCC4)C3)c21.
What is the InChIKey of 3-[4-(2,8-diazaspiro[4.5]decan-2-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is FWUQOPIGEHJWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-24-18-14(25-12-9-21(13-25)7-10-22-11-8-21)3-2-4-15(18)26(20(24)29)16-5-6-17(27)23-19(16)28/h2-4,16,22H,5-13H2,1H3,(H,23,27,28).
What are the key properties of 3-[4-(2,8-diazaspiro[4.5]decan-2-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[4-(2,8-diazaspiro[4.5]decan-2-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 397.48 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,8-diazaspiro[4.5]decan-2-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 178005451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).