6,10-dihydroxy-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

C21H31N5O4 — CID 71316231

IUPAC6,10-dihydroxy-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
SMILES[2H]C([2H])(N1CCN(c2ncccn2)CC1)C([2H])([2H])C([2H])([2H])C([2H])([2H])N1C(=O)C(O)C2(CCCC2)C(O)C1=O
InChIInChI=1S/C21H31N5O4/c27-16-18(29)26(19(30)17(28)21(16)6-1-2-7-21)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9,16-17,27-28H,1-4,6-7,10-15H2/i3D2,4D2,10D2,11D2
InChIKeyGZDZGTXOYYJHTI-QGZHXTQCSA-N
MW425.56 g/mol
LogP0.03
Rot. Bonds6

About 6,10-dihydroxy-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

6,10-dihydroxy-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 (PubChem CID 71316231) has the molecular formula C21H31N5O4 and a molecular weight of 425.56 g/mol. Its IUPAC name is 6,10-dihydroxy-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.

Molecular Properties

Compound Name6,10-dihydroxy-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
PubChem CID71316231
Molecular FormulaC21H31N5O4
Molecular Weight425.56 g/mol
Exact Mass425.29
IUPAC Name6,10-dihydroxy-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
SMILES[2H]C([2H])(N1CCN(c2ncccn2)CC1)C([2H])([2H])C([2H])([2H])C([2H])([2H])N1C(=O)C(O)C2(CCCC2)C(O)C1=O
InChIInChI=1S/C21H31N5O4/c27-16-18(29)26(19(30)17(28)21(16)6-1-2-7-21)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9,16-17,27-28H,1-4,6-7,10-15H2/i3D2,4D2,10D2,11D2
InChIKeyGZDZGTXOYYJHTI-QGZHXTQCSA-N
XLogP0.03
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6,10-dihydroxy-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 with MolForge

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Related Compounds

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
2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl chloride
CID 39255813
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
(1-aminocyclopentyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 60865819
[1-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]cyclopentyl]methanamine
CID 62262303
(1R,2R,6S,7R)-4-[4-deuterio-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 56832657
8,8-dimethyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 14097164
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.0]heptane-2,4-dione;hydrochloride
CID 23315265
2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidine
CID 102273193
(10S)-10-hydroxy-8-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
CID 10135635

Frequently Asked Questions

What is the IUPAC name of 6,10-dihydroxy-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?
The IUPAC name of 6,10-dihydroxy-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 (CID 71316231) is 6,10-dihydroxy-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.
What is the SMILES notation for 6,10-dihydroxy-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?
The canonical SMILES for 6,10-dihydroxy-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 is [2H]C([2H])(N1CCN(c2ncccn2)CC1)C([2H])([2H])C([2H])([2H])C([2H])([2H])N1C(=O)C(O)C2(CCCC2)C(O)C1=O.
What is the InChIKey of 6,10-dihydroxy-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?
The InChIKey is GZDZGTXOYYJHTI-QGZHXTQCSA-N. The full InChI is InChI=1S/C21H31N5O4/c27-16-18(29)26(19(30)17(28)21(16)6-1-2-7-21)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9,16-17,27-28H,1-4,6-7,10-15H2/i3D2,4D2,10D2,11D2.
What are the key properties of 6,10-dihydroxy-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?
6,10-dihydroxy-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 has a molecular weight of 425.56 g/mol, XLogP of 0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,10-dihydroxy-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 is sourced from PubChem (CID 71316231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).