8-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;dihydrochloride

C21H32Cl3N5O2 — CID 21271611

IUPAC8-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;dihydrochloride
SMILESCl.Cl.O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2nccnc2Cl)CC1
InChIInChI=1S/C21H30ClN5O2.2ClH/c22-19-20(24-8-7-23-19)26-13-11-25(12-14-26)9-3-4-10-27-17(28)15-21(16-18(27)29)5-1-2-6-21;;/h7-8H,1-6,9-16H2;2*1H
InChIKeyOGQXSKJVSQQFHE-UHFFFAOYSA-N
MW492.88 g/mol
LogP3.59
Rot. Bonds6

About 8-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;dihydrochloride

8-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;dihydrochloride (PubChem CID 21271611) has the molecular formula C21H32Cl3N5O2 and a molecular weight of 492.88 g/mol. Its IUPAC name is 8-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;dihydrochloride.

Molecular Properties

Compound Name8-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;dihydrochloride
PubChem CID21271611
Molecular FormulaC21H32Cl3N5O2
Molecular Weight492.88 g/mol
Exact Mass491.16
IUPAC Name8-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;dihydrochloride
SMILESCl.Cl.O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2nccnc2Cl)CC1
InChIInChI=1S/C21H30ClN5O2.2ClH/c22-19-20(24-8-7-23-19)26-13-11-25(12-14-26)9-3-4-10-27-17(28)15-21(16-18(27)29)5-1-2-6-21;;/h7-8H,1-6,9-16H2;2*1H
InChIKeyOGQXSKJVSQQFHE-UHFFFAOYSA-N
XLogP3.59
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.88
LogP ≤ 53.59
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

3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azaspiro[5.6]dodecane-2,4-dione
CID 143023174
ethanol;8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
CID 67603403
8-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;dihydrochloride
CID 21271613
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-(5-hydroxypyrimidin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione
CID 59964599
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
3-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-3-azaspiro[5.5]undecane-2,4-dione
CID 44518811
4-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 14086472
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-aminobutyl)-8-azaspiro[4.5]decane-7,9-dione
CID 11746691
8-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
CID 11741027

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;dihydrochloride?
The IUPAC name of 8-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;dihydrochloride (CID 21271611) is 8-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;dihydrochloride.
What is the SMILES notation for 8-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;dihydrochloride?
The canonical SMILES for 8-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;dihydrochloride is Cl.Cl.O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2nccnc2Cl)CC1.
What is the InChIKey of 8-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;dihydrochloride?
The InChIKey is OGQXSKJVSQQFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN5O2.2ClH/c22-19-20(24-8-7-23-19)26-13-11-25(12-14-26)9-3-4-10-27-17(28)15-21(16-18(27)29)5-1-2-6-21;;/h7-8H,1-6,9-16H2;2*1H.
What are the key properties of 8-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;dihydrochloride?
8-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;dihydrochloride has a molecular weight of 492.88 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;dihydrochloride is sourced from PubChem (CID 21271611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).