9-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one

C18H27N5O2 — CID 72867951

IUPAC9-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one
SMILESO=C1CCC2(CCOC2)CN1CCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H27N5O2/c24-16-2-3-18(4-13-25-15-18)14-23(16)12-9-21-7-10-22(11-8-21)17-19-5-1-6-20-17/h1,5-6H,2-4,7-15H2
InChIKeyJTSIZGISONEERC-UHFFFAOYSA-N
MW345.45 g/mol
LogP0.63
Rot. Bonds4

About 9-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one

9-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one (PubChem CID 72867951) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 9-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name9-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one
PubChem CID72867951
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name9-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one
SMILESO=C1CCC2(CCOC2)CN1CCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H27N5O2/c24-16-2-3-18(4-13-25-15-18)14-23(16)12-9-21-7-10-22(11-8-21)17-19-5-1-6-20-17/h1,5-6H,2-4,7-15H2
InChIKeyJTSIZGISONEERC-UHFFFAOYSA-N
XLogP0.63
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Buspirone
CID 2477
Buspirone Hydrochloride
CID 36431
Gepirone
CID 55191
Gepirone monohydrochloride
CID 55190
8-[3-[4-(2-Pyrimidinyl)-1-piperazinyl]propyl]-8-azaspiro[4.5]decane-7,9-dione
CID 4713258
8-[3-(4-Pyrimidin-2-ylpiperazin-1-yl)propoxy]-8-azaspiro[4.5]decane-7,9-dione
CID 14280591
8-[2-(4-Pyrimidin-2-ylpiperazin-1-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione
CID 21517011
8-[3,3-Dimethyl-4-(4-pyrimidin-2-yl-piperazin-1-yl)-butyl]-8-aza-spiro[4.5]decane-7,9-dione
CID 44292505
8-[5-(4-Pyrimidin-2-ylpiperazin-1-yl)pentyl]-8-azaspiro[4.5]decane-7,9-dione
CID 12840731
Buspirone N-oxide
CID 15234439
2-Hydroxy-8-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-8-azaspiro[4.5]decane-7,9-dione
CID 59058967
8-(4-(4-(2-Pyrimidinyl)-1-piperazinyl)butyl-1,1,2,2,3,3,4,4-d8)-8-azaspiro(4.5)decane-7,9-dione
CID 45038479

Frequently Asked Questions

What is the IUPAC name of 9-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one?
The IUPAC name of 9-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one (CID 72867951) is 9-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one.
What is the SMILES notation for 9-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one?
The canonical SMILES for 9-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one is O=C1CCC2(CCOC2)CN1CCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 9-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one?
The InChIKey is JTSIZGISONEERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c24-16-2-3-18(4-13-25-15-18)14-23(16)12-9-21-7-10-22(11-8-21)17-19-5-1-6-20-17/h1,5-6H,2-4,7-15H2.
What are the key properties of 9-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one?
9-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one has a molecular weight of 345.45 g/mol, XLogP of 0.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one is sourced from PubChem (CID 72867951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).