2-methoxy-6-methyl-4-(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

C21H16N4O2 — CID 144544955

IUPAC2-methoxy-6-methyl-4-(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
SMILESCOc1cc(C2=Nc3ccccc3-c3ncnn4ccc2c34)cc(C)c1O
InChIInChI=1S/C21H16N4O2/c1-12-9-13(10-17(27-2)21(12)26)18-15-7-8-25-20(15)19(22-11-23-25)14-5-3-4-6-16(14)24-18/h3-11,26H,1-2H3
InChIKeyOEKJEWDHZGIRDA-UHFFFAOYSA-N
MW356.39 g/mol
LogP3.90
Rot. Bonds2

About 2-methoxy-6-methyl-4-(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

2-methoxy-6-methyl-4-(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 144544955) has the molecular formula C21H16N4O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 2-methoxy-6-methyl-4-(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 Name2-methoxy-6-methyl-4-(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 CID144544955
Molecular FormulaC21H16N4O2
Molecular Weight356.39 g/mol
Exact Mass356.13
IUPAC Name2-methoxy-6-methyl-4-(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
SMILESCOc1cc(C2=Nc3ccccc3-c3ncnn4ccc2c34)cc(C)c1O
InChIInChI=1S/C21H16N4O2/c1-12-9-13(10-17(27-2)21(12)26)18-15-7-8-25-20(15)19(22-11-23-25)14-5-3-4-6-16(14)24-18/h3-11,26H,1-2H3
InChIKeyOEKJEWDHZGIRDA-UHFFFAOYSA-N
XLogP3.90
TPSA72.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methoxy-6-methyl-4-(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 2-methoxy-6-methyl-4-(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 2-methoxy-6-methyl-4-(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 144544955) is 2-methoxy-6-methyl-4-(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 2-methoxy-6-methyl-4-(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 2-methoxy-6-methyl-4-(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 COc1cc(C2=Nc3ccccc3-c3ncnn4ccc2c34)cc(C)c1O.
What is the InChIKey of 2-methoxy-6-methyl-4-(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 OEKJEWDHZGIRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2/c1-12-9-13(10-17(27-2)21(12)26)18-15-7-8-25-20(15)19(22-11-23-25)14-5-3-4-6-16(14)24-18/h3-11,26H,1-2H3.
What are the key properties of 2-methoxy-6-methyl-4-(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?
2-methoxy-6-methyl-4-(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 356.39 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-methyl-4-(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 144544955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).