(8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C21H31N5O2 — CID 11976058

IUPAC(8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCC(C)(C)C1CCC2(CC1)CC(C(=O)N1CCN(c3ncccn3)CC1)=NO2
InChIInChI=1S/C21H31N5O2/c1-20(2,3)16-5-7-21(8-6-16)15-17(24-28-21)18(27)25-11-13-26(14-12-25)19-22-9-4-10-23-19/h4,9-10,16H,5-8,11-15H2,1-3H3
InChIKeyZZLYFMCOCXKFIJ-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.88
Rot. Bonds2

About (8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

(8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 11976058) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is (8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID11976058
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name(8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCC(C)(C)C1CCC2(CC1)CC(C(=O)N1CCN(c3ncccn3)CC1)=NO2
InChIInChI=1S/C21H31N5O2/c1-20(2,3)16-5-7-21(8-6-16)15-17(24-28-21)18(27)25-11-13-26(14-12-25)19-22-9-4-10-23-19/h4,9-10,16H,5-8,11-15H2,1-3H3
InChIKeyZZLYFMCOCXKFIJ-UHFFFAOYSA-N
XLogP2.88
TPSA70.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 11976058) is (8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is CC(C)(C)C1CCC2(CC1)CC(C(=O)N1CCN(c3ncccn3)CC1)=NO2.
What is the InChIKey of (8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is ZZLYFMCOCXKFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-20(2,3)16-5-7-21(8-6-16)15-17(24-28-21)18(27)25-11-13-26(14-12-25)19-22-9-4-10-23-19/h4,9-10,16H,5-8,11-15H2,1-3H3.
What are the key properties of (8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
(8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 385.51 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 11976058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).