3-[4-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]piperidine-2,6-dione

C27H38N4O3 — CID 166066223

IUPAC3-[4-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]piperidine-2,6-dione
SMILESO=C1CCC(c2ccc(C(=O)N3CCC4(CCC(CN5CCNCC5)CC4)CC3)cc2)C(=O)N1
InChIInChI=1S/C27H38N4O3/c32-24-6-5-23(25(33)29-24)21-1-3-22(4-2-21)26(34)31-15-11-27(12-16-31)9-7-20(8-10-27)19-30-17-13-28-14-18-30/h1-4,20,23,28H,5-19H2,(H,29,32,33)
InChIKeyBSBQBYCFKSLQJF-UHFFFAOYSA-N
MW466.63 g/mol
LogP2.52
Rot. Bonds4

About 3-[4-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]piperidine-2,6-dione

3-[4-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]piperidine-2,6-dione (PubChem CID 166066223) has the molecular formula C27H38N4O3 and a molecular weight of 466.63 g/mol. Its IUPAC name is 3-[4-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]piperidine-2,6-dione
PubChem CID166066223
Molecular FormulaC27H38N4O3
Molecular Weight466.63 g/mol
Exact Mass466.29
IUPAC Name3-[4-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]piperidine-2,6-dione
SMILESO=C1CCC(c2ccc(C(=O)N3CCC4(CCC(CN5CCNCC5)CC4)CC3)cc2)C(=O)N1
InChIInChI=1S/C27H38N4O3/c32-24-6-5-23(25(33)29-24)21-1-3-22(4-2-21)26(34)31-15-11-27(12-16-31)9-7-20(8-10-27)19-30-17-13-28-14-18-30/h1-4,20,23,28H,5-19H2,(H,29,32,33)
InChIKeyBSBQBYCFKSLQJF-UHFFFAOYSA-N
XLogP2.52
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[9-(piperidin-4-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]piperidine-2,6-dione
CID 172823692
benzyl 4-[[3-[4-(2,6-dioxopiperidin-3-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate
CID 171521518
3-[4-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)piperidin-1-yl]phenyl]piperidine-2,6-dione;hydrochloride
CID 178081993
1-[2-methyl-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione
CID 171484884
1-[2-chloro-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]pyrimidine-2,4-dione
CID 174206811
N-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2-piperazin-1-ylacetamide
CID 171406891
3-[4-(3,9-diazaspiro[5.5]undecan-3-yl)phenyl]piperidine-2,6-dione;ethane
CID 177052728
3-[3-[4-(piperidin-4-ylmethyl)piperidine-1-carbonyl]phenyl]piperidine-2,6-dione
CID 172604718
3-[4-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)piperidin-1-yl]phenyl]piperidine-2,6-dione
CID 172630584
2-(2,6-dioxopiperidin-3-yl)-6-[[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
CID 171719887
3-[1-methyl-6-[7-(piperazin-1-ylmethyl)-2-azaspiro[3.5]nonan-2-yl]indazol-3-yl]piperidine-2,6-dione
CID 170629865
3-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidine-2,6-dione;3,3,3-trifluoroprop-1-en-2-ol
CID 177364562

Frequently Asked Questions

What is the IUPAC name of 3-[4-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]piperidine-2,6-dione (CID 166066223) is 3-[4-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]piperidine-2,6-dione is O=C1CCC(c2ccc(C(=O)N3CCC4(CCC(CN5CCNCC5)CC4)CC3)cc2)C(=O)N1.
What is the InChIKey of 3-[4-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]piperidine-2,6-dione?
The InChIKey is BSBQBYCFKSLQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O3/c32-24-6-5-23(25(33)29-24)21-1-3-22(4-2-21)26(34)31-15-11-27(12-16-31)9-7-20(8-10-27)19-30-17-13-28-14-18-30/h1-4,20,23,28H,5-19H2,(H,29,32,33).
What are the key properties of 3-[4-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]piperidine-2,6-dione?
3-[4-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]piperidine-2,6-dione has a molecular weight of 466.63 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 166066223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).