2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]ethanone

C27H27N7O3 — CID 122622580

IUPAC2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
SMILESO=C(CO)N1CCN(c2ncc(-c3ccc4nc5n(c4n3)C3(CCc4ccccc43)COC5)cn2)CC1
InChIInChI=1S/C27H27N7O3/c35-15-24(36)32-9-11-33(12-10-32)26-28-13-19(14-29-26)21-5-6-22-25(31-21)34-23(30-22)16-37-17-27(34)8-7-18-3-1-2-4-20(18)27/h1-6,13-14,35H,7-12,15-17H2
InChIKeyRHCCCPGMGKAFKW-UHFFFAOYSA-N
MW497.56 g/mol
LogP1.75
Rot. Bonds3

About 2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]ethanone

2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]ethanone (PubChem CID 122622580) has the molecular formula C27H27N7O3 and a molecular weight of 497.56 g/mol. Its IUPAC name is 2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
PubChem CID122622580
Molecular FormulaC27H27N7O3
Molecular Weight497.56 g/mol
Exact Mass497.22
IUPAC Name2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
SMILESO=C(CO)N1CCN(c2ncc(-c3ccc4nc5n(c4n3)C3(CCc4ccccc43)COC5)cn2)CC1
InChIInChI=1S/C27H27N7O3/c35-15-24(36)32-9-11-33(12-10-32)26-28-13-19(14-29-26)21-5-6-22-25(31-21)34-23(30-22)16-37-17-27(34)8-7-18-3-1-2-4-20(18)27/h1-6,13-14,35H,7-12,15-17H2
InChIKeyRHCCCPGMGKAFKW-UHFFFAOYSA-N
XLogP1.75
TPSA109.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-(5-spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,4'-2,3-dihydrochromene]-4-ylpyrimidin-2-yl)piperidin-4-ol
CID 122622308
2-hydroxy-1-[(3S)-3-methyl-4-(5-spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 135164440
2-[(2-methylpropan-2-yl)oxy]-1-[(3S)-3-methyl-4-(5-spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 122621961
(13S)-4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];2-hydroxy-1-[(2S)-2-methyl-4-[5-[(13S)-spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone;2-[(2-methylpropan-2-yl)oxy]-1-[(2S)-2-methyl-4-[5-[(13S)-spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 159676533
2-(5-spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,4'-2,3-dihydrochromene]-4-ylpyrimidin-2-yl)propan-2-ol
CID 122621579
2-[(2-methylpropan-2-yl)oxy]-1-[(2S)-2-methyl-4-(5-spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 135164433
7-[5-(3-methyl-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 122622684
(5R)-3'-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
CID 26011393
ethane;2-hydroxy-1-[2-methyl-4-[5-[3-methyl-2-(2-phenoxyethoxymethyl)imidazo[4,5-b]pyridin-5-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 145171907
(8aS)-7-[5-[(3S)-3-methyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 135173387
2-[[(R)-furan-2-yl(phenyl)methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 8756296
tris[1-[5-(3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]piperidin-4-yl] phosphate
CID 122621889

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]ethanone (CID 122622580) is 2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]ethanone is O=C(CO)N1CCN(c2ncc(-c3ccc4nc5n(c4n3)C3(CCc4ccccc43)COC5)cn2)CC1.
What is the InChIKey of 2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]ethanone?
The InChIKey is RHCCCPGMGKAFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O3/c35-15-24(36)32-9-11-33(12-10-32)26-28-13-19(14-29-26)21-5-6-22-25(31-21)34-23(30-22)16-37-17-27(34)8-7-18-3-1-2-4-20(18)27/h1-6,13-14,35H,7-12,15-17H2.
What are the key properties of 2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]ethanone?
2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]ethanone has a molecular weight of 497.56 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 122622580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).