5-methoxy-2-(8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,8,10(17),11,14-octaen-9-yl)phenol

C20H14N4O2 — CID 136645212

IUPAC5-methoxy-2-(8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,8,10(17),11,14-octaen-9-yl)phenol
SMILESCOc1ccc(C2=Nc3ccccc3-c3ncnn4ccc2c34)c(O)c1
InChIInChI=1S/C20H14N4O2/c1-26-12-6-7-14(17(25)10-12)18-15-8-9-24-20(15)19(21-11-22-24)13-4-2-3-5-16(13)23-18/h2-11,25H,1H3
InChIKeyOXPVBMIGSWHAOF-UHFFFAOYSA-N
MW342.36 g/mol
LogP3.59
Rot. Bonds2

About 5-methoxy-2-(8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,8,10(17),11,14-octaen-9-yl)phenol

5-methoxy-2-(8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,8,10(17),11,14-octaen-9-yl)phenol (PubChem CID 136645212) has the molecular formula C20H14N4O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is 5-methoxy-2-(8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,8,10(17),11,14-octaen-9-yl)phenol.

Molecular Properties

Compound Name5-methoxy-2-(8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,8,10(17),11,14-octaen-9-yl)phenol
PubChem CID136645212
Molecular FormulaC20H14N4O2
Molecular Weight342.36 g/mol
Exact Mass342.11
IUPAC Name5-methoxy-2-(8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,8,10(17),11,14-octaen-9-yl)phenol
SMILESCOc1ccc(C2=Nc3ccccc3-c3ncnn4ccc2c34)c(O)c1
InChIInChI=1S/C20H14N4O2/c1-26-12-6-7-14(17(25)10-12)18-15-8-9-24-20(15)19(21-11-22-24)13-4-2-3-5-16(13)23-18/h2-11,25H,1H3
InChIKeyOXPVBMIGSWHAOF-UHFFFAOYSA-N
XLogP3.59
TPSA72.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-methoxy-2-(8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,8,10(17),11,14-octaen-9-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,8,10(17),11,14-octaen-9-yl)phenol?
The IUPAC name of 5-methoxy-2-(8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,8,10(17),11,14-octaen-9-yl)phenol (CID 136645212) is 5-methoxy-2-(8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,8,10(17),11,14-octaen-9-yl)phenol.
What is the SMILES notation for 5-methoxy-2-(8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,8,10(17),11,14-octaen-9-yl)phenol?
The canonical SMILES for 5-methoxy-2-(8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,8,10(17),11,14-octaen-9-yl)phenol is COc1ccc(C2=Nc3ccccc3-c3ncnn4ccc2c34)c(O)c1.
What is the InChIKey of 5-methoxy-2-(8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,8,10(17),11,14-octaen-9-yl)phenol?
The InChIKey is OXPVBMIGSWHAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O2/c1-26-12-6-7-14(17(25)10-12)18-15-8-9-24-20(15)19(21-11-22-24)13-4-2-3-5-16(13)23-18/h2-11,25H,1H3.
What are the key properties of 5-methoxy-2-(8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,8,10(17),11,14-octaen-9-yl)phenol?
5-methoxy-2-(8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,8,10(17),11,14-octaen-9-yl)phenol has a molecular weight of 342.36 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,8,10(17),11,14-octaen-9-yl)phenol is sourced from PubChem (CID 136645212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).