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

C21H31N5O3 — CID 15234439

IUPAC8-[4-(1-oxido-4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1CCCC[N+]1([O-])CCN(c2ncccn2)CC1
InChIInChI=1S/C21H31N5O3/c27-18-16-21(6-1-2-7-21)17-19(28)25(18)10-3-4-13-26(29)14-11-24(12-15-26)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
InChIKeyPXFOIYSPRVISSG-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.10
Rot. Bonds6

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

8-[4-(1-oxido-4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione (PubChem CID 15234439) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 8-[4-(1-oxido-4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name8-[4-(1-oxido-4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
PubChem CID15234439
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Name8-[4-(1-oxido-4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1CCCC[N+]1([O-])CCN(c2ncccn2)CC1
InChIInChI=1S/C21H31N5O3/c27-18-16-21(6-1-2-7-21)17-19(28)25(18)10-3-4-13-26(29)14-11-24(12-15-26)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
InChIKeyPXFOIYSPRVISSG-UHFFFAOYSA-N
XLogP2.10
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.10
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(1-oxido-4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione?
The IUPAC name of 8-[4-(1-oxido-4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione (CID 15234439) is 8-[4-(1-oxido-4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 8-[4-(1-oxido-4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 8-[4-(1-oxido-4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione is O=C1CC2(CCCC2)CC(=O)N1CCCC[N+]1([O-])CCN(c2ncccn2)CC1.
What is the InChIKey of 8-[4-(1-oxido-4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione?
The InChIKey is PXFOIYSPRVISSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3/c27-18-16-21(6-1-2-7-21)17-19(28)25(18)10-3-4-13-26(29)14-11-24(12-15-26)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2.
What are the key properties of 8-[4-(1-oxido-4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione?
8-[4-(1-oxido-4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione has a molecular weight of 401.51 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(1-oxido-4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 15234439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).