1-[(3aR,7aS)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone

C18H27N5O — CID 127021127

IUPAC1-[(3aR,7aS)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone
SMILESCC(=O)N1C[C@H]2CCCC(N3CCN(c4ncccn4)CC3)[C@H]2C1
InChIInChI=1S/C18H27N5O/c1-14(24)23-12-15-4-2-5-17(16(15)13-23)21-8-10-22(11-9-21)18-19-6-3-7-20-18/h3,6-7,15-17H,2,4-5,8-13H2,1H3/t15-,16+,17?/m1/s1
InChIKeyFFILFIVGRGWHOF-GARXDOFDSA-N
MW329.45 g/mol
LogP1.25
Rot. Bonds2

About 1-[(3aR,7aS)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone

1-[(3aR,7aS)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone (PubChem CID 127021127) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 1-[(3aR,7aS)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,7aS)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone
PubChem CID127021127
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name1-[(3aR,7aS)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone
SMILESCC(=O)N1C[C@H]2CCCC(N3CCN(c4ncccn4)CC3)[C@H]2C1
InChIInChI=1S/C18H27N5O/c1-14(24)23-12-15-4-2-5-17(16(15)13-23)21-8-10-22(11-9-21)18-19-6-3-7-20-18/h3,6-7,15-17H,2,4-5,8-13H2,1H3/t15-,16+,17?/m1/s1
InChIKeyFFILFIVGRGWHOF-GARXDOFDSA-N
XLogP1.25
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,7aS)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone with MolForge

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Related Compounds

2-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)-butyl]-hexahydro-isoindole-1,3-dione;C4H4O4
CID 15592394
Cyclohexyl 4-pyrimidin-2-ylpiperazinyl ketone
CID 727067
1-Methyl-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 8496413
1H-Isoindole-1,3(2H)-dione, hexahydro-5-methyl-2-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-,dihydrochloride
CID 3071667
1-[(5S)-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl]ethanone
CID 3232641
2-[2-Oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 4884480
6-Methyl-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 16296220
2-Cyclohexyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 84367690
1-[(2S,3aR,7aS)-5-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 97386843
1-[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one
CID 97402597
1-[(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone
CID 97402629
2-[(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide
CID 97508742

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aS)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone?
The IUPAC name of 1-[(3aR,7aS)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone (CID 127021127) is 1-[(3aR,7aS)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone.
What is the SMILES notation for 1-[(3aR,7aS)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone?
The canonical SMILES for 1-[(3aR,7aS)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone is CC(=O)N1C[C@H]2CCCC(N3CCN(c4ncccn4)CC3)[C@H]2C1.
What is the InChIKey of 1-[(3aR,7aS)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone?
The InChIKey is FFILFIVGRGWHOF-GARXDOFDSA-N. The full InChI is InChI=1S/C18H27N5O/c1-14(24)23-12-15-4-2-5-17(16(15)13-23)21-8-10-22(11-9-21)18-19-6-3-7-20-18/h3,6-7,15-17H,2,4-5,8-13H2,1H3/t15-,16+,17?/m1/s1.
What are the key properties of 1-[(3aR,7aS)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone?
1-[(3aR,7aS)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone has a molecular weight of 329.45 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aS)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone is sourced from PubChem (CID 127021127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).