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

C21H31N5O2 — CID 67801398

IUPAC8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]-8-azaspiro[4.5]decane-7,9-dione
SMILESCC(CCN1CCN(c2ncccn2)CC1)N1C(=O)CC2(CCCC2)CC1=O
InChIInChI=1S/C21H31N5O2/c1-17(26-18(27)15-21(16-19(26)28)6-2-3-7-21)5-10-24-11-13-25(14-12-24)20-22-8-4-9-23-20/h4,8-9,17H,2-3,5-7,10-16H2,1H3
InChIKeyCXEKGBSNIIRTBV-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.09
Rot. Bonds5

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

8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]-8-azaspiro[4.5]decane-7,9-dione (PubChem CID 67801398) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]-8-azaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]-8-azaspiro[4.5]decane-7,9-dione
PubChem CID67801398
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]-8-azaspiro[4.5]decane-7,9-dione
SMILESCC(CCN1CCN(c2ncccn2)CC1)N1C(=O)CC2(CCCC2)CC1=O
InChIInChI=1S/C21H31N5O2/c1-17(26-18(27)15-21(16-19(26)28)6-2-3-7-21)5-10-24-11-13-25(14-12-24)20-22-8-4-9-23-20/h4,8-9,17H,2-3,5-7,10-16H2,1H3
InChIKeyCXEKGBSNIIRTBV-UHFFFAOYSA-N
XLogP2.09
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]-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-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]-8-azaspiro[4.5]decane-7,9-dione?
The IUPAC name of 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]-8-azaspiro[4.5]decane-7,9-dione (CID 67801398) is 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]-8-azaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]-8-azaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]-8-azaspiro[4.5]decane-7,9-dione is CC(CCN1CCN(c2ncccn2)CC1)N1C(=O)CC2(CCCC2)CC1=O.
What is the InChIKey of 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]-8-azaspiro[4.5]decane-7,9-dione?
The InChIKey is CXEKGBSNIIRTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-17(26-18(27)15-21(16-19(26)28)6-2-3-7-21)5-10-24-11-13-25(14-12-24)20-22-8-4-9-23-20/h4,8-9,17H,2-3,5-7,10-16H2,1H3.
What are the key properties of 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]-8-azaspiro[4.5]decane-7,9-dione?
8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]-8-azaspiro[4.5]decane-7,9-dione has a molecular weight of 385.51 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]-8-azaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 67801398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).