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

C21H33Cl2N5O2 — CID 169435138

IUPAC8-[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
SMILESCl.Cl.[2H]C([2H])(N1CCN(c2ncccn2)CC1)C([2H])([2H])C([2H])([2H])C([2H])([2H])N1C(=O)CC2(CCCC2)CC1=O
InChIInChI=1S/C21H31N5O2.2ClH/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20;;/h5,8-9H,1-4,6-7,10-17H2;2*1H/i3D2,4D2,10D2,11D2;;
InChIKeyUHFVTFKWSYRMCR-FABKKVKJSA-N
MW466.48 g/mol
LogP2.93
Rot. Bonds6

About 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

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 (PubChem CID 169435138) has the molecular formula C21H33Cl2N5O2 and a molecular weight of 466.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[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
PubChem CID169435138
Molecular FormulaC21H33Cl2N5O2
Molecular Weight466.48 g/mol
Exact Mass465.25
IUPAC Name8-[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
SMILESCl.Cl.[2H]C([2H])(N1CCN(c2ncccn2)CC1)C([2H])([2H])C([2H])([2H])C([2H])([2H])N1C(=O)CC2(CCCC2)CC1=O
InChIInChI=1S/C21H31N5O2.2ClH/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20;;/h5,8-9H,1-4,6-7,10-17H2;2*1H/i3D2,4D2,10D2,11D2;;
InChIKeyUHFVTFKWSYRMCR-FABKKVKJSA-N
XLogP2.93
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.Cl.[2H]C([2H])(N1CCN(c2ncccn2)CC1)C([2H])([2H])C([2H])([2H])C([2H])([2H])N1C(=O)CC2(CCCC2)CC1=O.
What is the InChIKey of 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?
The InChIKey is UHFVTFKWSYRMCR-FABKKVKJSA-N. The full InChI is InChI=1S/C21H31N5O2.2ClH/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20;;/h5,8-9H,1-4,6-7,10-17H2;2*1H/i3D2,4D2,10D2,11D2;;.
What are the key properties of 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?
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 has a molecular weight of 466.48 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169435138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).