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

C26H26N6O3 — CID 122622308

IUPAC1-(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
SMILESOC1CCN(c2ncc(-c3ccc4nc5n(c4n3)C3(CCOc4ccccc43)COC5)cn2)CC1
InChIInChI=1S/C26H26N6O3/c33-18-7-10-31(11-8-18)25-27-13-17(14-28-25)20-5-6-21-24(30-20)32-23(29-21)15-34-16-26(32)9-12-35-22-4-2-1-3-19(22)26/h1-6,13-14,18,33H,7-12,15-16H2
InChIKeyNLEIKEMFCDPOTF-UHFFFAOYSA-N
MW470.53 g/mol
LogP2.91
Rot. Bonds2

About 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

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 (PubChem CID 122622308) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID122622308
Molecular FormulaC26H26N6O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC Name1-(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
SMILESOC1CCN(c2ncc(-c3ccc4nc5n(c4n3)C3(CCOc4ccccc43)COC5)cn2)CC1
InChIInChI=1S/C26H26N6O3/c33-18-7-10-31(11-8-18)25-27-13-17(14-28-25)20-5-6-21-24(30-20)32-23(29-21)15-34-16-26(32)9-12-35-22-4-2-1-3-19(22)26/h1-6,13-14,18,33H,7-12,15-16H2
InChIKeyNLEIKEMFCDPOTF-UHFFFAOYSA-N
XLogP2.91
TPSA98.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-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
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
3-[(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)amino]cyclobutan-1-ol
CID 135164420
(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-[(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
4-[2-(oxan-4-yloxy)-4-pyridinyl]spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]
CID 135164435
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
4-[5-(3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]morpholine
CID 122621739
1-[5-(1,3-benzothiazol-2-yl)pyrimidin-2-yl]piperidin-4-ol
CID 167985106
4'-bromospiro[1,3-dihydroisochromene-4,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]
CID 122622389
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is OC1CCN(c2ncc(-c3ccc4nc5n(c4n3)C3(CCOc4ccccc43)COC5)cn2)CC1.
What is the InChIKey of 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?
The InChIKey is NLEIKEMFCDPOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3/c33-18-7-10-31(11-8-18)25-27-13-17(14-28-25)20-5-6-21-24(30-20)32-23(29-21)15-34-16-26(32)9-12-35-22-4-2-1-3-19(22)26/h1-6,13-14,18,33H,7-12,15-16H2.
What are the key properties of 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?
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 has a molecular weight of 470.53 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122622308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).