2,5,8,19,22-pentaoxa-16,25-diazatricyclo[25.4.0.09,14]hentriaconta-1(31),9,11,13,27,29-hexaene-15,26-dione

C24H30N2O7 — CID 100985413

IUPAC2,5,8,19,22-pentaoxa-16,25-diazatricyclo[25.4.0.09,14]hentriaconta-1(31),9,11,13,27,29-hexaene-15,26-dione
SMILESO=C1NCCOCCOCCNC(=O)c2ccccc2OCCOCCOc2ccccc21
InChIInChI=1S/C24H30N2O7/c27-23-19-5-1-3-7-21(19)32-17-15-31-16-18-33-22-8-4-2-6-20(22)24(28)26-10-12-30-14-13-29-11-9-25-23/h1-8H,9-18H2,(H,25,27)(H,26,28)
InChIKeyWRONBKKIFLEULH-UHFFFAOYSA-N
MW458.51 g/mol
LogP1.67
Rot. Bonds

About 2,5,8,19,22-pentaoxa-16,25-diazatricyclo[25.4.0.09,14]hentriaconta-1(31),9,11,13,27,29-hexaene-15,26-dione

2,5,8,19,22-pentaoxa-16,25-diazatricyclo[25.4.0.09,14]hentriaconta-1(31),9,11,13,27,29-hexaene-15,26-dione (PubChem CID 100985413) has the molecular formula C24H30N2O7 and a molecular weight of 458.51 g/mol. Its IUPAC name is 2,5,8,19,22-pentaoxa-16,25-diazatricyclo[25.4.0.09,14]hentriaconta-1(31),9,11,13,27,29-hexaene-15,26-dione.

Molecular Properties

Compound Name2,5,8,19,22-pentaoxa-16,25-diazatricyclo[25.4.0.09,14]hentriaconta-1(31),9,11,13,27,29-hexaene-15,26-dione
PubChem CID100985413
Molecular FormulaC24H30N2O7
Molecular Weight458.51 g/mol
Exact Mass458.21
IUPAC Name2,5,8,19,22-pentaoxa-16,25-diazatricyclo[25.4.0.09,14]hentriaconta-1(31),9,11,13,27,29-hexaene-15,26-dione
SMILESO=C1NCCOCCOCCNC(=O)c2ccccc2OCCOCCOc2ccccc21
InChIInChI=1S/C24H30N2O7/c27-23-19-5-1-3-7-21(19)32-17-15-31-16-18-33-22-8-4-2-6-20(22)24(28)26-10-12-30-14-13-29-11-9-25-23/h1-8H,9-18H2,(H,25,27)(H,26,28)
InChIKeyWRONBKKIFLEULH-UHFFFAOYSA-N
XLogP1.67
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2,5,8,19,22-pentaoxa-16,25-diazatricyclo[25.4.0.09,14]hentriaconta-1(31),9,11,13,27,29-hexaene-15,26-dione with MolForge

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Related Compounds

2,5,8,11,22,25-hexaoxa-19,28-diazatricyclo[28.4.0.012,17]tetratriaconta-1(34),12,14,16,30,32-hexaene-18,29-dione
CID 10505622
2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(28),9,11,13,24,26-hexaene-15,23-dione
CID 15209318
(4E)-2,7-dioxa-15,19-diazatricyclo[19.4.0.08,13]pentacosa-1(25),4,8,10,12,21,23-heptaene-14,20-dione
CID 177446883
3,23-dioxa-11,15-diazatetracyclo[23.3.1.04,9.017,22]nonacosa-1(29),4,6,8,17,19,21,25,27-nonaene-10,16-dione
CID 101014780
6,9-dioxa-3,12,15-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,13-dione
CID 100950545
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
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 139075381
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
8-hydroxy-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 59403478
22-amino-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.1]docosa-1(22),18,20-triene-4,15-dione
CID 86077985

Frequently Asked Questions

What is the IUPAC name of 2,5,8,19,22-pentaoxa-16,25-diazatricyclo[25.4.0.09,14]hentriaconta-1(31),9,11,13,27,29-hexaene-15,26-dione?
The IUPAC name of 2,5,8,19,22-pentaoxa-16,25-diazatricyclo[25.4.0.09,14]hentriaconta-1(31),9,11,13,27,29-hexaene-15,26-dione (CID 100985413) is 2,5,8,19,22-pentaoxa-16,25-diazatricyclo[25.4.0.09,14]hentriaconta-1(31),9,11,13,27,29-hexaene-15,26-dione.
What is the SMILES notation for 2,5,8,19,22-pentaoxa-16,25-diazatricyclo[25.4.0.09,14]hentriaconta-1(31),9,11,13,27,29-hexaene-15,26-dione?
The canonical SMILES for 2,5,8,19,22-pentaoxa-16,25-diazatricyclo[25.4.0.09,14]hentriaconta-1(31),9,11,13,27,29-hexaene-15,26-dione is O=C1NCCOCCOCCNC(=O)c2ccccc2OCCOCCOc2ccccc21.
What is the InChIKey of 2,5,8,19,22-pentaoxa-16,25-diazatricyclo[25.4.0.09,14]hentriaconta-1(31),9,11,13,27,29-hexaene-15,26-dione?
The InChIKey is WRONBKKIFLEULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O7/c27-23-19-5-1-3-7-21(19)32-17-15-31-16-18-33-22-8-4-2-6-20(22)24(28)26-10-12-30-14-13-29-11-9-25-23/h1-8H,9-18H2,(H,25,27)(H,26,28).
What are the key properties of 2,5,8,19,22-pentaoxa-16,25-diazatricyclo[25.4.0.09,14]hentriaconta-1(31),9,11,13,27,29-hexaene-15,26-dione?
2,5,8,19,22-pentaoxa-16,25-diazatricyclo[25.4.0.09,14]hentriaconta-1(31),9,11,13,27,29-hexaene-15,26-dione has a molecular weight of 458.51 g/mol, XLogP of 1.67, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,19,22-pentaoxa-16,25-diazatricyclo[25.4.0.09,14]hentriaconta-1(31),9,11,13,27,29-hexaene-15,26-dione is sourced from PubChem (CID 100985413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).