3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azaspiro[5.6]dodecane-2,4-dione

C23H35N5O2 — CID 143023174

IUPAC3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azaspiro[5.6]dodecane-2,4-dione
SMILESO=C1CC2(CCCCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H35N5O2/c29-20-18-23(8-3-1-2-4-9-23)19-21(30)28(20)13-6-5-12-26-14-16-27(17-15-26)22-24-10-7-11-25-22/h7,10-11H,1-6,8-9,12-19H2
InChIKeyMWWMIVOKRNEDOG-UHFFFAOYSA-N
MW413.57 g/mol
LogP2.87
Rot. Bonds6

About 3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azaspiro[5.6]dodecane-2,4-dione

3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azaspiro[5.6]dodecane-2,4-dione (PubChem CID 143023174) has the molecular formula C23H35N5O2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azaspiro[5.6]dodecane-2,4-dione.

Molecular Properties

Compound Name3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azaspiro[5.6]dodecane-2,4-dione
PubChem CID143023174
Molecular FormulaC23H35N5O2
Molecular Weight413.57 g/mol
Exact Mass413.28
IUPAC Name3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azaspiro[5.6]dodecane-2,4-dione
SMILESO=C1CC2(CCCCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H35N5O2/c29-20-18-23(8-3-1-2-4-9-23)19-21(30)28(20)13-6-5-12-26-14-16-27(17-15-26)22-24-10-7-11-25-22/h7,10-11H,1-6,8-9,12-19H2
InChIKeyMWWMIVOKRNEDOG-UHFFFAOYSA-N
XLogP2.87
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethanol;8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
CID 67603403
8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione;2,2,2-trichloroethane-1,1-diol
CID 118387916
8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione;(1R,2S,6R,7S)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 71186033
8-[4-[4-(5-hydroxypyrimidin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione
CID 59964599
8-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;dihydrochloride
CID 21271611
8-[1,1,2,2,3,3,4,4-octadeuterio-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride
CID 45038478
8-[1,1,2,2,3,3,4,4-octadeuterio-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione;dihydrochloride
CID 169435138
8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]-8-azaspiro[4.5]decane-7,9-dione
CID 67801398
3-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-3-azaspiro[5.5]undecane-2,4-dione
CID 44518811
8-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;dihydrochloride
CID 21271613
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.0]heptane-2,4-dione;hydrochloride
CID 23315265
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidin-2-one
CID 10358464

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azaspiro[5.6]dodecane-2,4-dione?
The IUPAC name of 3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azaspiro[5.6]dodecane-2,4-dione (CID 143023174) is 3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azaspiro[5.6]dodecane-2,4-dione.
What is the SMILES notation for 3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azaspiro[5.6]dodecane-2,4-dione?
The canonical SMILES for 3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azaspiro[5.6]dodecane-2,4-dione is O=C1CC2(CCCCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azaspiro[5.6]dodecane-2,4-dione?
The InChIKey is MWWMIVOKRNEDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2/c29-20-18-23(8-3-1-2-4-9-23)19-21(30)28(20)13-6-5-12-26-14-16-27(17-15-26)22-24-10-7-11-25-22/h7,10-11H,1-6,8-9,12-19H2.
What are the key properties of 3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azaspiro[5.6]dodecane-2,4-dione?
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azaspiro[5.6]dodecane-2,4-dione has a molecular weight of 413.57 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azaspiro[5.6]dodecane-2,4-dione is sourced from PubChem (CID 143023174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).