8-[4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione

C22H33N5O2 — CID 12840732

IUPAC8-[4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESCc1ccnc(N2CCN(CCCCN3C(=O)CC4(CCCC4)CC3=O)CC2)n1
InChIInChI=1S/C22H33N5O2/c1-18-6-9-23-21(24-18)26-14-12-25(13-15-26)10-4-5-11-27-19(28)16-22(17-20(27)29)7-2-3-8-22/h6,9H,2-5,7-8,10-17H2,1H3
InChIKeyHVKPLAODFCYJQO-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.40
Rot. Bonds6

About 8-[4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione

8-[4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione (PubChem CID 12840732) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 8-[4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name8-[4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione
PubChem CID12840732
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name8-[4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESCc1ccnc(N2CCN(CCCCN3C(=O)CC4(CCCC4)CC3=O)CC2)n1
InChIInChI=1S/C22H33N5O2/c1-18-6-9-23-21(24-18)26-14-12-25(13-15-26)10-4-5-11-27-19(28)16-22(17-20(27)29)7-2-3-8-22/h6,9H,2-5,7-8,10-17H2,1H3
InChIKeyHVKPLAODFCYJQO-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
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-(4-methylpyrimidin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione?
The IUPAC name of 8-[4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione (CID 12840732) is 8-[4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 8-[4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 8-[4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione is Cc1ccnc(N2CCN(CCCCN3C(=O)CC4(CCCC4)CC3=O)CC2)n1.
What is the InChIKey of 8-[4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione?
The InChIKey is HVKPLAODFCYJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-18-6-9-23-21(24-18)26-14-12-25(13-15-26)10-4-5-11-27-19(28)16-22(17-20(27)29)7-2-3-8-22/h6,9H,2-5,7-8,10-17H2,1H3.
What are the key properties of 8-[4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione?
8-[4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione has a molecular weight of 399.54 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 12840732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).