9,12,15,18,21,24-hexaoxa-2-azatricyclo[23.4.0.03,8]nonacosa-1(29),3,5,7,25,27-hexaene

C22H29NO6 — CID 15468632

IUPAC9,12,15,18,21,24-hexaoxa-2-azatricyclo[23.4.0.03,8]nonacosa-1(29),3,5,7,25,27-hexaene
SMILESc1ccc2c(c1)Nc1ccccc1OCCOCCOCCOCCOCCO2
InChIInChI=1S/C22H29NO6/c1-3-7-21-19(5-1)23-20-6-2-4-8-22(20)29-18-16-27-14-12-25-10-9-24-11-13-26-15-17-28-21/h1-8,23H,9-18H2
InChIKeyYNQVZDMIMOYRIY-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.27
Rot. Bonds

About 9,12,15,18,21,24-hexaoxa-2-azatricyclo[23.4.0.03,8]nonacosa-1(29),3,5,7,25,27-hexaene

9,12,15,18,21,24-hexaoxa-2-azatricyclo[23.4.0.03,8]nonacosa-1(29),3,5,7,25,27-hexaene (PubChem CID 15468632) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is 9,12,15,18,21,24-hexaoxa-2-azatricyclo[23.4.0.03,8]nonacosa-1(29),3,5,7,25,27-hexaene.

Molecular Properties

Compound Name9,12,15,18,21,24-hexaoxa-2-azatricyclo[23.4.0.03,8]nonacosa-1(29),3,5,7,25,27-hexaene
PubChem CID15468632
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Name9,12,15,18,21,24-hexaoxa-2-azatricyclo[23.4.0.03,8]nonacosa-1(29),3,5,7,25,27-hexaene
SMILESc1ccc2c(c1)Nc1ccccc1OCCOCCOCCOCCOCCO2
InChIInChI=1S/C22H29NO6/c1-3-7-21-19(5-1)23-20-6-2-4-8-22(20)29-18-16-27-14-12-25-10-9-24-11-13-26-15-17-28-21/h1-8,23H,9-18H2
InChIKeyYNQVZDMIMOYRIY-UHFFFAOYSA-N
XLogP3.27
TPSA67.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,5,8,11,14,17,20,23,26,29,36,39,42,45,48,51,54,57,60,63-icosaoxatricyclo[62.4.0.030,35]octahexaconta-1(68),30,32,34,64,66-hexaene
CID 18784255
2,3,5,6-tetrahydro-1,4,7-benzotrioxonine
CID 585925
2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 161330562
2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene
CID 585932
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 139075381
2,5,8-trioxa-15,18,21-triazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 590763
molecular iodine;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 139040495
3,4-dihydro-1H-2,5,1-benzodioxazepine
CID 70396307
2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-triene
CID 13401373
2,9,16,19,22,25,28,31-octaoxatetracyclo[30.4.0.03,8.010,15]hexatriaconta-1(36),3,5,7,10,12,14,32,34-nonaene
CID 19391907
2,5,8,11,14,18-hexaoxabicyclo[17.4.0]tricosa-1(23),19,21-triene
CID 22411101
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Frequently Asked Questions

What is the IUPAC name of 9,12,15,18,21,24-hexaoxa-2-azatricyclo[23.4.0.03,8]nonacosa-1(29),3,5,7,25,27-hexaene?
The IUPAC name of 9,12,15,18,21,24-hexaoxa-2-azatricyclo[23.4.0.03,8]nonacosa-1(29),3,5,7,25,27-hexaene (CID 15468632) is 9,12,15,18,21,24-hexaoxa-2-azatricyclo[23.4.0.03,8]nonacosa-1(29),3,5,7,25,27-hexaene.
What is the SMILES notation for 9,12,15,18,21,24-hexaoxa-2-azatricyclo[23.4.0.03,8]nonacosa-1(29),3,5,7,25,27-hexaene?
The canonical SMILES for 9,12,15,18,21,24-hexaoxa-2-azatricyclo[23.4.0.03,8]nonacosa-1(29),3,5,7,25,27-hexaene is c1ccc2c(c1)Nc1ccccc1OCCOCCOCCOCCOCCO2.
What is the InChIKey of 9,12,15,18,21,24-hexaoxa-2-azatricyclo[23.4.0.03,8]nonacosa-1(29),3,5,7,25,27-hexaene?
The InChIKey is YNQVZDMIMOYRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO6/c1-3-7-21-19(5-1)23-20-6-2-4-8-22(20)29-18-16-27-14-12-25-10-9-24-11-13-26-15-17-28-21/h1-8,23H,9-18H2.
What are the key properties of 9,12,15,18,21,24-hexaoxa-2-azatricyclo[23.4.0.03,8]nonacosa-1(29),3,5,7,25,27-hexaene?
9,12,15,18,21,24-hexaoxa-2-azatricyclo[23.4.0.03,8]nonacosa-1(29),3,5,7,25,27-hexaene has a molecular weight of 403.48 g/mol, XLogP of 3.27, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9,12,15,18,21,24-hexaoxa-2-azatricyclo[23.4.0.03,8]nonacosa-1(29),3,5,7,25,27-hexaene is sourced from PubChem (CID 15468632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).