1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propane-1,3-dione

C18H25N5O4 — CID 108949990

IUPAC1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propane-1,3-dione
SMILESO=C(CC(=O)N1CCC2(CC1)OCCO2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H25N5O4/c24-15(21-6-2-18(3-7-21)26-12-13-27-18)14-16(25)22-8-10-23(11-9-22)17-19-4-1-5-20-17/h1,4-5H,2-3,6-14H2
InChIKeyHGJZOYJNVJGYDC-UHFFFAOYSA-N
MW375.43 g/mol
LogP-0.12
Rot. Bonds3

About 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propane-1,3-dione

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propane-1,3-dione (PubChem CID 108949990) has the molecular formula C18H25N5O4 and a molecular weight of 375.43 g/mol. Its IUPAC name is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propane-1,3-dione
PubChem CID108949990
Molecular FormulaC18H25N5O4
Molecular Weight375.43 g/mol
Exact Mass375.19
IUPAC Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propane-1,3-dione
SMILESO=C(CC(=O)N1CCC2(CC1)OCCO2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H25N5O4/c24-15(21-6-2-18(3-7-21)26-12-13-27-18)14-16(25)22-8-10-23(11-9-22)17-19-4-1-5-20-17/h1,4-5H,2-3,6-14H2
InChIKeyHGJZOYJNVJGYDC-UHFFFAOYSA-N
XLogP-0.12
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 108985968
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941979
2-cyclopentyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 78768063
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17148603
2-(1-hydroxycyclohexyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 111331567
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 53144428
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 3412822
3-oxo-N-propyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108940649
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrolidin-1-ylethanone
CID 110688001
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]methanone
CID 109302407
2-(cyclopropylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 60671657
methyl 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate
CID 110756099

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propane-1,3-dione?
The IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propane-1,3-dione (CID 108949990) is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propane-1,3-dione.
What is the SMILES notation for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propane-1,3-dione?
The canonical SMILES for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propane-1,3-dione is O=C(CC(=O)N1CCC2(CC1)OCCO2)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propane-1,3-dione?
The InChIKey is HGJZOYJNVJGYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O4/c24-15(21-6-2-18(3-7-21)26-12-13-27-18)14-16(25)22-8-10-23(11-9-22)17-19-4-1-5-20-17/h1,4-5H,2-3,6-14H2.
What are the key properties of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propane-1,3-dione?
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propane-1,3-dione has a molecular weight of 375.43 g/mol, XLogP of -0.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propane-1,3-dione is sourced from PubChem (CID 108949990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).