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

C17H23N5O4 — CID 108985968

IUPAC1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCC2(CC1)OCCO2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H23N5O4/c23-14(20-6-2-17(3-7-20)25-12-13-26-17)15(24)21-8-10-22(11-9-21)16-18-4-1-5-19-16/h1,4-5H,2-3,6-13H2
InChIKeyHKYLIOZFXYSODA-UHFFFAOYSA-N
MW361.40 g/mol
LogP-0.51
Rot. Bonds1

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

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 108985968) has the molecular formula C17H23N5O4 and a molecular weight of 361.40 g/mol. Its IUPAC name is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
PubChem CID108985968
Molecular FormulaC17H23N5O4
Molecular Weight361.40 g/mol
Exact Mass361.18
IUPAC Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCC2(CC1)OCCO2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H23N5O4/c23-14(20-6-2-17(3-7-20)25-12-13-26-17)15(24)21-8-10-22(11-9-21)16-18-4-1-5-19-16/h1,4-5H,2-3,6-13H2
InChIKeyHKYLIOZFXYSODA-UHFFFAOYSA-N
XLogP-0.51
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propane-1,3-dione
CID 108949990
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 3412822
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108985960
4-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 109302711
ethyl 4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazine-1-carboxylate
CID 108531691
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]methanone
CID 109302407
morpholin-4-yl-(8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)methanone
CID 97449674
(4-pyrimidin-2-ylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987866
2-cyclopentyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 78768063
(1-aminocyclopentyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 60865819
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 108531669
1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carbonitrile
CID 80599657

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione (CID 108985968) is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione is O=C(C(=O)N1CCC2(CC1)OCCO2)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione?
The InChIKey is HKYLIOZFXYSODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4/c23-14(20-6-2-17(3-7-20)25-12-13-26-17)15(24)21-8-10-22(11-9-21)16-18-4-1-5-19-16/h1,4-5H,2-3,6-13H2.
What are the key properties of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione?
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 361.40 g/mol, XLogP of -0.51, 1 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)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 108985968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).