6-(7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1(17),2,4-trien-4-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

C21H28N2O7 — CID 11640363

IUPAC6-(7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1(17),2,4-trien-4-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)C1OC(Oc2ccc3c4c2CNCCN4CC2CCCC32)C(O)C(O)C1O
InChIInChI=1S/C21H28N2O7/c24-16-17(25)19(20(27)28)30-21(18(16)26)29-14-5-4-12-11-3-1-2-10(11)9-23-7-6-22-8-13(14)15(12)23/h4-5,10-11,16-19,21-22,24-26H,1-3,6-9H2,(H,27,28)
InChIKeyQFOFKLCGZLFPOY-UHFFFAOYSA-N
MW420.46 g/mol
LogP-0.24
Rot. Bonds3

About 6-(7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1(17),2,4-trien-4-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

6-(7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1(17),2,4-trien-4-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 11640363) has the molecular formula C21H28N2O7 and a molecular weight of 420.46 g/mol. Its IUPAC name is 6-(7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1(17),2,4-trien-4-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-(7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1(17),2,4-trien-4-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID11640363
Molecular FormulaC21H28N2O7
Molecular Weight420.46 g/mol
Exact Mass420.19
IUPAC Name6-(7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1(17),2,4-trien-4-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)C1OC(Oc2ccc3c4c2CNCCN4CC2CCCC32)C(O)C(O)C1O
InChIInChI=1S/C21H28N2O7/c24-16-17(25)19(20(27)28)30-21(18(16)26)29-14-5-4-12-11-3-1-2-10(11)9-23-7-6-22-8-13(14)15(12)23/h4-5,10-11,16-19,21-22,24-26H,1-3,6-9H2,(H,27,28)
InChIKeyQFOFKLCGZLFPOY-UHFFFAOYSA-N
XLogP-0.24
TPSA131.72 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 5-0.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 6-(7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1(17),2,4-trien-4-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1(17),2,4-trien-4-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-(7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1(17),2,4-trien-4-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 11640363) is 6-(7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1(17),2,4-trien-4-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-(7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1(17),2,4-trien-4-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-(7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1(17),2,4-trien-4-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)C1OC(Oc2ccc3c4c2CNCCN4CC2CCCC32)C(O)C(O)C1O.
What is the InChIKey of 6-(7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1(17),2,4-trien-4-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is QFOFKLCGZLFPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O7/c24-16-17(25)19(20(27)28)30-21(18(16)26)29-14-5-4-12-11-3-1-2-10(11)9-23-7-6-22-8-13(14)15(12)23/h4-5,10-11,16-19,21-22,24-26H,1-3,6-9H2,(H,27,28).
What are the key properties of 6-(7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1(17),2,4-trien-4-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-(7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1(17),2,4-trien-4-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 420.46 g/mol, XLogP of -0.24, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1(17),2,4-trien-4-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 11640363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).