5-(3-hydroxypropyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-(4-pyrimidin-2-ylphenyl)pyrazin-2-one;methane;3-[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]propanal

C46H52N10O6 — CID 158664115

IUPAC5-(3-hydroxypropyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-(4-pyrimidin-2-ylphenyl)pyrazin-2-one;methane;3-[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]propanal
SMILESC.C.O=CCCc1cn(-c2ccc(-c3ncccn3)cc2)c(=O)c(N2CC3(COC3)C2)n1.O=c1c(N2CC3(COC3)C2)nc(CCCO)cn1-c1ccc(-c2ncccn2)cc1
InChIInChI=1S/C22H23N5O3.C22H21N5O3.2CH4/c2*28-10-1-3-17-11-27(18-6-4-16(5-7-18)19-23-8-2-9-24-19)21(29)20(25-17)26-12-22(13-26)14-30-15-22;;/h2,4-9,11,28H,1,3,10,12-15H2;2,4-11H,1,3,12-15H2;2*1H4
InChIKeyIDDDUJNCHMHVHC-UHFFFAOYSA-N
MW840.99 g/mol
LogP4.38
Rot. Bonds12

About 5-(3-hydroxypropyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-(4-pyrimidin-2-ylphenyl)pyrazin-2-one;methane;3-[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]propanal

5-(3-hydroxypropyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-(4-pyrimidin-2-ylphenyl)pyrazin-2-one;methane;3-[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]propanal (PubChem CID 158664115) has the molecular formula C46H52N10O6 and a molecular weight of 840.99 g/mol. Its IUPAC name is 5-(3-hydroxypropyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-(4-pyrimidin-2-ylphenyl)pyrazin-2-one;methane;3-[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]propanal.

Molecular Properties

Compound Name5-(3-hydroxypropyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-(4-pyrimidin-2-ylphenyl)pyrazin-2-one;methane;3-[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]propanal
PubChem CID158664115
Molecular FormulaC46H52N10O6
Molecular Weight840.99 g/mol
Exact Mass840.41
IUPAC Name5-(3-hydroxypropyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-(4-pyrimidin-2-ylphenyl)pyrazin-2-one;methane;3-[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]propanal
SMILESC.C.O=CCCc1cn(-c2ccc(-c3ncccn3)cc2)c(=O)c(N2CC3(COC3)C2)n1.O=c1c(N2CC3(COC3)C2)nc(CCCO)cn1-c1ccc(-c2ncccn2)cc1
InChIInChI=1S/C22H23N5O3.C22H21N5O3.2CH4/c2*28-10-1-3-17-11-27(18-6-4-16(5-7-18)19-23-8-2-9-24-19)21(29)20(25-17)26-12-22(13-26)14-30-15-22;;/h2,4-9,11,28H,1,3,10,12-15H2;2,4-11H,1,3,12-15H2;2*1H4
InChIKeyIDDDUJNCHMHVHC-UHFFFAOYSA-N
XLogP4.38
TPSA183.58 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.99
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 5-(3-hydroxypropyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-(4-pyrimidin-2-ylphenyl)pyrazin-2-one;methane;3-[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]propanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxypropyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-(4-pyrimidin-2-ylphenyl)pyrazin-2-one;methane;3-[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]propanal?
The IUPAC name of 5-(3-hydroxypropyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-(4-pyrimidin-2-ylphenyl)pyrazin-2-one;methane;3-[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]propanal (CID 158664115) is 5-(3-hydroxypropyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-(4-pyrimidin-2-ylphenyl)pyrazin-2-one;methane;3-[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]propanal.
What is the SMILES notation for 5-(3-hydroxypropyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-(4-pyrimidin-2-ylphenyl)pyrazin-2-one;methane;3-[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]propanal?
The canonical SMILES for 5-(3-hydroxypropyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-(4-pyrimidin-2-ylphenyl)pyrazin-2-one;methane;3-[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]propanal is C.C.O=CCCc1cn(-c2ccc(-c3ncccn3)cc2)c(=O)c(N2CC3(COC3)C2)n1.O=c1c(N2CC3(COC3)C2)nc(CCCO)cn1-c1ccc(-c2ncccn2)cc1.
What is the InChIKey of 5-(3-hydroxypropyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-(4-pyrimidin-2-ylphenyl)pyrazin-2-one;methane;3-[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]propanal?
The InChIKey is IDDDUJNCHMHVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3.C22H21N5O3.2CH4/c2*28-10-1-3-17-11-27(18-6-4-16(5-7-18)19-23-8-2-9-24-19)21(29)20(25-17)26-12-22(13-26)14-30-15-22;;/h2,4-9,11,28H,1,3,10,12-15H2;2,4-11H,1,3,12-15H2;2*1H4.
What are the key properties of 5-(3-hydroxypropyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-(4-pyrimidin-2-ylphenyl)pyrazin-2-one;methane;3-[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]propanal?
5-(3-hydroxypropyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-(4-pyrimidin-2-ylphenyl)pyrazin-2-one;methane;3-[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]propanal has a molecular weight of 840.99 g/mol, XLogP of 4.38, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxypropyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-(4-pyrimidin-2-ylphenyl)pyrazin-2-one;methane;3-[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]propanal is sourced from PubChem (CID 158664115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).