8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.6]undecane-7,9-dione

C22H33N5O2 — CID 12840716

IUPAC8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.6]undecane-7,9-dione
SMILESO=C1CCC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H33N5O2/c28-19-6-9-22(7-1-2-8-22)18-20(29)27(19)13-4-3-12-25-14-16-26(17-15-25)21-23-10-5-11-24-21/h5,10-11H,1-4,6-9,12-18H2
InChIKeyHNIHTAZQSIKSSY-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.48
Rot. Bonds6

About 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.6]undecane-7,9-dione

8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.6]undecane-7,9-dione (PubChem CID 12840716) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.6]undecane-7,9-dione.

Molecular Properties

Compound Name8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.6]undecane-7,9-dione
PubChem CID12840716
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.6]undecane-7,9-dione
SMILESO=C1CCC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H33N5O2/c28-19-6-9-22(7-1-2-8-22)18-20(29)27(19)13-4-3-12-25-14-16-26(17-15-25)21-23-10-5-11-24-21/h5,10-11H,1-4,6-9,12-18H2
InChIKeyHNIHTAZQSIKSSY-UHFFFAOYSA-N
XLogP2.48
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.48
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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Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.6]undecane-7,9-dione?
The IUPAC name of 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.6]undecane-7,9-dione (CID 12840716) is 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.6]undecane-7,9-dione.
What is the SMILES notation for 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.6]undecane-7,9-dione?
The canonical SMILES for 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.6]undecane-7,9-dione is O=C1CCC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.6]undecane-7,9-dione?
The InChIKey is HNIHTAZQSIKSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c28-19-6-9-22(7-1-2-8-22)18-20(29)27(19)13-4-3-12-25-14-16-26(17-15-25)21-23-10-5-11-24-21/h5,10-11H,1-4,6-9,12-18H2.
What are the key properties of 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.6]undecane-7,9-dione?
8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.6]undecane-7,9-dione has a molecular weight of 399.54 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.6]undecane-7,9-dione is sourced from PubChem (CID 12840716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).