2,8,17-trioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(18),19,21-trien-21-ylmethanol

C17H29N3O4 — CID 131990896

IUPAC2,8,17-trioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(18),19,21-trien-21-ylmethanol
SMILESOCc1ccc2c(c1)OCCNCCOCCNCCNCCO2
InChIInChI=1S/C17H29N3O4/c21-14-15-1-2-16-17(13-15)24-12-8-20-6-10-22-9-5-18-3-4-19-7-11-23-16/h1-2,13,18-21H,3-12,14H2
InChIKeyCZPUGCLMJPEBCL-UHFFFAOYSA-N
MW339.44 g/mol
LogP-0.26
Rot. Bonds1

About 2,8,17-trioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(18),19,21-trien-21-ylmethanol

2,8,17-trioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(18),19,21-trien-21-ylmethanol (PubChem CID 131990896) has the molecular formula C17H29N3O4 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2,8,17-trioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(18),19,21-trien-21-ylmethanol.

Molecular Properties

Compound Name2,8,17-trioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(18),19,21-trien-21-ylmethanol
PubChem CID131990896
Molecular FormulaC17H29N3O4
Molecular Weight339.44 g/mol
Exact Mass339.22
IUPAC Name2,8,17-trioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(18),19,21-trien-21-ylmethanol
SMILESOCc1ccc2c(c1)OCCNCCOCCNCCNCCO2
InChIInChI=1S/C17H29N3O4/c21-14-15-1-2-16-17(13-15)24-12-8-20-6-10-22-9-5-18-3-4-19-7-11-23-16/h1-2,13,18-21H,3-12,14H2
InChIKeyCZPUGCLMJPEBCL-UHFFFAOYSA-N
XLogP-0.26
TPSA84.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2,8,17-trioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(18),19,21-trien-21-ylmethanol with MolForge

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Related Compounds

3,4-dihydro-2H-1,4-benzoxazin-6-ylmethanol
CID 12000271
7-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526353
11,24-diethyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene
CID 3355803
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methylpyrrolidine-3-carboxamide
CID 63141698
[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)oxetan-3-yl]methanol
CID 116930311
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)morpholin-4-amine
CID 83011765
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate
CID 7443094
(3-piperidin-4-yl-2,3-dihydro-1-benzofuran-6-yl)methanol
CID 176569877
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-4-carboxamide
CID 98037542
2,8,17-trioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(18),5,19,21-tetraene-21-carbaldehyde
CID 131990832
morpholine;piperazine
CID 22665942
4H-1,3-benzodioxin-7-ylmethanol
CID 55255556

Frequently Asked Questions

What is the IUPAC name of 2,8,17-trioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(18),19,21-trien-21-ylmethanol?
The IUPAC name of 2,8,17-trioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(18),19,21-trien-21-ylmethanol (CID 131990896) is 2,8,17-trioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(18),19,21-trien-21-ylmethanol.
What is the SMILES notation for 2,8,17-trioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(18),19,21-trien-21-ylmethanol?
The canonical SMILES for 2,8,17-trioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(18),19,21-trien-21-ylmethanol is OCc1ccc2c(c1)OCCNCCOCCNCCNCCO2.
What is the InChIKey of 2,8,17-trioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(18),19,21-trien-21-ylmethanol?
The InChIKey is CZPUGCLMJPEBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O4/c21-14-15-1-2-16-17(13-15)24-12-8-20-6-10-22-9-5-18-3-4-19-7-11-23-16/h1-2,13,18-21H,3-12,14H2.
What are the key properties of 2,8,17-trioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(18),19,21-trien-21-ylmethanol?
2,8,17-trioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(18),19,21-trien-21-ylmethanol has a molecular weight of 339.44 g/mol, XLogP of -0.26, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8,17-trioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(18),19,21-trien-21-ylmethanol is sourced from PubChem (CID 131990896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).