13,16,19,22-tetraoxa-3,6-diazatricyclo[21.3.1.18,12]octacosa-1(27),2,6,8(28),9,11,23,25-octaene-27,28-diol

C22H26N2O6 — CID 135469150

IUPAC13,16,19,22-tetraoxa-3,6-diazatricyclo[21.3.1.18,12]octacosa-1(27),2,6,8(28),9,11,23,25-octaene-27,28-diol
SMILESOc1c2cccc1OCCOCCOCCOc1cccc(c1O)/C=N/CC/N=C\2
InChIInChI=1S/C22H26N2O6/c25-21-17-3-1-5-19(21)29-13-11-27-9-10-28-12-14-30-20-6-2-4-18(22(20)26)16-24-8-7-23-15-17/h1-6,15-16,25-26H,7-14H2/b23-15-,24-16+
InChIKeyIJRRNMCPHVFFMW-REPVBDINSA-N
MW414.46 g/mol
LogP2.44
Rot. Bonds

About 13,16,19,22-tetraoxa-3,6-diazatricyclo[21.3.1.18,12]octacosa-1(27),2,6,8(28),9,11,23,25-octaene-27,28-diol

13,16,19,22-tetraoxa-3,6-diazatricyclo[21.3.1.18,12]octacosa-1(27),2,6,8(28),9,11,23,25-octaene-27,28-diol (PubChem CID 135469150) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is 13,16,19,22-tetraoxa-3,6-diazatricyclo[21.3.1.18,12]octacosa-1(27),2,6,8(28),9,11,23,25-octaene-27,28-diol.

Molecular Properties

Compound Name13,16,19,22-tetraoxa-3,6-diazatricyclo[21.3.1.18,12]octacosa-1(27),2,6,8(28),9,11,23,25-octaene-27,28-diol
PubChem CID135469150
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name13,16,19,22-tetraoxa-3,6-diazatricyclo[21.3.1.18,12]octacosa-1(27),2,6,8(28),9,11,23,25-octaene-27,28-diol
SMILESOc1c2cccc1OCCOCCOCCOc1cccc(c1O)/C=N/CC/N=C\2
InChIInChI=1S/C22H26N2O6/c25-21-17-3-1-5-19(21)29-13-11-27-9-10-28-12-14-30-20-6-2-4-18(22(20)26)16-24-8-7-23-15-17/h1-6,15-16,25-26H,7-14H2/b23-15-,24-16+
InChIKeyIJRRNMCPHVFFMW-REPVBDINSA-N
XLogP2.44
TPSA102.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 13,16,19,22-tetraoxa-3,6-diazatricyclo[21.3.1.18,12]octacosa-1(27),2,6,8(28),9,11,23,25-octaene-27,28-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,16,19,22-tetraoxa-3,6-diazatricyclo[21.3.1.18,12]octacosa-1(27),2,6,8(28),9,11,23,25-octaene-27,28-diol?
The IUPAC name of 13,16,19,22-tetraoxa-3,6-diazatricyclo[21.3.1.18,12]octacosa-1(27),2,6,8(28),9,11,23,25-octaene-27,28-diol (CID 135469150) is 13,16,19,22-tetraoxa-3,6-diazatricyclo[21.3.1.18,12]octacosa-1(27),2,6,8(28),9,11,23,25-octaene-27,28-diol.
What is the SMILES notation for 13,16,19,22-tetraoxa-3,6-diazatricyclo[21.3.1.18,12]octacosa-1(27),2,6,8(28),9,11,23,25-octaene-27,28-diol?
The canonical SMILES for 13,16,19,22-tetraoxa-3,6-diazatricyclo[21.3.1.18,12]octacosa-1(27),2,6,8(28),9,11,23,25-octaene-27,28-diol is Oc1c2cccc1OCCOCCOCCOc1cccc(c1O)/C=N/CC/N=C\2.
What is the InChIKey of 13,16,19,22-tetraoxa-3,6-diazatricyclo[21.3.1.18,12]octacosa-1(27),2,6,8(28),9,11,23,25-octaene-27,28-diol?
The InChIKey is IJRRNMCPHVFFMW-REPVBDINSA-N. The full InChI is InChI=1S/C22H26N2O6/c25-21-17-3-1-5-19(21)29-13-11-27-9-10-28-12-14-30-20-6-2-4-18(22(20)26)16-24-8-7-23-15-17/h1-6,15-16,25-26H,7-14H2/b23-15-,24-16+.
What are the key properties of 13,16,19,22-tetraoxa-3,6-diazatricyclo[21.3.1.18,12]octacosa-1(27),2,6,8(28),9,11,23,25-octaene-27,28-diol?
13,16,19,22-tetraoxa-3,6-diazatricyclo[21.3.1.18,12]octacosa-1(27),2,6,8(28),9,11,23,25-octaene-27,28-diol has a molecular weight of 414.46 g/mol, XLogP of 2.44, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13,16,19,22-tetraoxa-3,6-diazatricyclo[21.3.1.18,12]octacosa-1(27),2,6,8(28),9,11,23,25-octaene-27,28-diol is sourced from PubChem (CID 135469150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).