8-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-8-azaspiro[4.5]decane-7,9-dione

C22H33N5O2 — CID 12840731

IUPAC8-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1CCCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H33N5O2/c28-19-17-22(7-2-3-8-22)18-20(29)27(19)12-5-1-4-11-25-13-15-26(16-14-25)21-23-9-6-10-24-21/h6,9-10H,1-5,7-8,11-18H2
InChIKeyPENGTVYPTDDWDF-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.48
Rot. Bonds7

About 8-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-8-azaspiro[4.5]decane-7,9-dione

8-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-8-azaspiro[4.5]decane-7,9-dione (PubChem CID 12840731) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 8-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-8-azaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name8-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-8-azaspiro[4.5]decane-7,9-dione
PubChem CID12840731
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name8-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1CCCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H33N5O2/c28-19-17-22(7-2-3-8-22)18-20(29)27(19)12-5-1-4-11-25-13-15-26(16-14-25)21-23-9-6-10-24-21/h6,9-10H,1-5,7-8,11-18H2
InChIKeyPENGTVYPTDDWDF-UHFFFAOYSA-N
XLogP2.48
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
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-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-8-azaspiro[4.5]decane-7,9-dione?
The IUPAC name of 8-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-8-azaspiro[4.5]decane-7,9-dione (CID 12840731) is 8-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-8-azaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 8-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-8-azaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 8-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-8-azaspiro[4.5]decane-7,9-dione is O=C1CC2(CCCC2)CC(=O)N1CCCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 8-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-8-azaspiro[4.5]decane-7,9-dione?
The InChIKey is PENGTVYPTDDWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c28-19-17-22(7-2-3-8-22)18-20(29)27(19)12-5-1-4-11-25-13-15-26(16-14-25)21-23-9-6-10-24-21/h6,9-10H,1-5,7-8,11-18H2.
What are the key properties of 8-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-8-azaspiro[4.5]decane-7,9-dione?
8-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-8-azaspiro[4.5]decane-7,9-dione has a molecular weight of 399.54 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-8-azaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 12840731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).