8-[1,1-dihydroxy-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione

C21H31N5O4 — CID 68739751

IUPAC8-[1,1-dihydroxy-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1C(O)(O)CCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H31N5O4/c27-17-15-20(5-1-2-6-20)16-18(28)26(17)21(29,30)7-3-10-24-11-13-25(14-12-24)19-22-8-4-9-23-19/h4,8-9,29-30H,1-3,5-7,10-16H2
InChIKeyLBFKPOMLXCCOPI-UHFFFAOYSA-N
MW417.51 g/mol
LogP0.73
Rot. Bonds6

About 8-[1,1-dihydroxy-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione

8-[1,1-dihydroxy-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione (PubChem CID 68739751) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is 8-[1,1-dihydroxy-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name8-[1,1-dihydroxy-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
PubChem CID68739751
Molecular FormulaC21H31N5O4
Molecular Weight417.51 g/mol
Exact Mass417.24
IUPAC Name8-[1,1-dihydroxy-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1C(O)(O)CCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H31N5O4/c27-17-15-20(5-1-2-6-20)16-18(28)26(17)21(29,30)7-3-10-24-11-13-25(14-12-24)19-22-8-4-9-23-19/h4,8-9,29-30H,1-3,5-7,10-16H2
InChIKeyLBFKPOMLXCCOPI-UHFFFAOYSA-N
XLogP0.73
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 8-[1,1-dihydroxy-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[1,1-dihydroxy-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione?
The IUPAC name of 8-[1,1-dihydroxy-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione (CID 68739751) is 8-[1,1-dihydroxy-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 8-[1,1-dihydroxy-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 8-[1,1-dihydroxy-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione is O=C1CC2(CCCC2)CC(=O)N1C(O)(O)CCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 8-[1,1-dihydroxy-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione?
The InChIKey is LBFKPOMLXCCOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4/c27-17-15-20(5-1-2-6-20)16-18(28)26(17)21(29,30)7-3-10-24-11-13-25(14-12-24)19-22-8-4-9-23-19/h4,8-9,29-30H,1-3,5-7,10-16H2.
What are the key properties of 8-[1,1-dihydroxy-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione?
8-[1,1-dihydroxy-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione has a molecular weight of 417.51 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1,1-dihydroxy-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 68739751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).