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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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).