4-[(4-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-2-pyridinyl)oxy]cyclohexan-1-ol

C27H26N4O4 — CID 122622214

IUPAC4-[(4-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-2-pyridinyl)oxy]cyclohexan-1-ol
SMILESOC1CCC(Oc2cc(-c3ccc4nc5n(c4n3)C3(COC5)COc4ccccc43)ccn2)CC1
InChIInChI=1S/C27H26N4O4/c32-18-5-7-19(8-6-18)35-25-13-17(11-12-28-25)21-9-10-22-26(30-21)31-24(29-22)14-33-15-27(31)16-34-23-4-2-1-3-20(23)27/h1-4,9-13,18-19,32H,5-8,14-16H2
InChIKeyDXJWOUCDQLXWKI-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.84
Rot. Bonds3

About 4-[(4-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-2-pyridinyl)oxy]cyclohexan-1-ol

4-[(4-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-2-pyridinyl)oxy]cyclohexan-1-ol (PubChem CID 122622214) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is 4-[(4-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-2-pyridinyl)oxy]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[(4-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-2-pyridinyl)oxy]cyclohexan-1-ol
PubChem CID122622214
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Name4-[(4-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-2-pyridinyl)oxy]cyclohexan-1-ol
SMILESOC1CCC(Oc2cc(-c3ccc4nc5n(c4n3)C3(COC5)COc4ccccc43)ccn2)CC1
InChIInChI=1S/C27H26N4O4/c32-18-5-7-19(8-6-18)35-25-13-17(11-12-28-25)21-9-10-22-26(30-21)31-24(29-22)14-33-15-27(31)16-34-23-4-2-1-3-20(23)27/h1-4,9-13,18-19,32H,5-8,14-16H2
InChIKeyDXJWOUCDQLXWKI-UHFFFAOYSA-N
XLogP3.84
TPSA91.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(4-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-2-pyridinyl)oxy]cyclohexan-1-ol with MolForge

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Related Compounds

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
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
4-[[4-[(3S)-3-methyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-2-pyridinyl]oxy]cyclohexan-1-ol
CID 152915404
4-[[4-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-2-pyridinyl]oxy]cyclohexan-1-ol
CID 122622061
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
(3R)-11-[2-(oxan-4-yloxy)-4-pyridinyl]-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene
CID 122622144
(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
7-[2-(oxan-4-yloxy)-4-pyridinyl]-11-phenyl-3,8,10-triazatetracyclo[10.1.1.02,10.04,9]tetradeca-2,4(9),5,7-tetraene
CID 122622287
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
5-(2-cyclopropyloxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-amine
CID 146388600
4-pyrazin-2-yloxycyclohexan-1-ol
CID 117051403
CID 156741568
CID 156741568

Frequently Asked Questions

What is the IUPAC name of 4-[(4-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-2-pyridinyl)oxy]cyclohexan-1-ol?
The IUPAC name of 4-[(4-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-2-pyridinyl)oxy]cyclohexan-1-ol (CID 122622214) is 4-[(4-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-2-pyridinyl)oxy]cyclohexan-1-ol.
What is the SMILES notation for 4-[(4-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-2-pyridinyl)oxy]cyclohexan-1-ol?
The canonical SMILES for 4-[(4-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-2-pyridinyl)oxy]cyclohexan-1-ol is OC1CCC(Oc2cc(-c3ccc4nc5n(c4n3)C3(COC5)COc4ccccc43)ccn2)CC1.
What is the InChIKey of 4-[(4-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-2-pyridinyl)oxy]cyclohexan-1-ol?
The InChIKey is DXJWOUCDQLXWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c32-18-5-7-19(8-6-18)35-25-13-17(11-12-28-25)21-9-10-22-26(30-21)31-24(29-22)14-33-15-27(31)16-34-23-4-2-1-3-20(23)27/h1-4,9-13,18-19,32H,5-8,14-16H2.
What are the key properties of 4-[(4-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-2-pyridinyl)oxy]cyclohexan-1-ol?
4-[(4-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-2-pyridinyl)oxy]cyclohexan-1-ol has a molecular weight of 470.53 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-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-2-pyridinyl)oxy]cyclohexan-1-ol is sourced from PubChem (CID 122622214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).