methyl 16-(2,6-dimethylphenyl)-2,5,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,8,10,13,15-heptaene-9-carboxylate

C22H18N4O2 — CID 59358333

IUPACmethyl 16-(2,6-dimethylphenyl)-2,5,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,8,10,13,15-heptaene-9-carboxylate
SMILESCOC(=O)c1cn2c(n1)c1cccc(-c3c(C)cccc3C)c1n1ccnc21
InChIInChI=1S/C22H18N4O2/c1-13-6-4-7-14(2)18(13)15-8-5-9-16-19(15)25-11-10-23-22(25)26-12-17(21(27)28-3)24-20(16)26/h4-12H,1-3H3
InChIKeyHBBOYKONKRSINP-UHFFFAOYSA-N
MW370.41 g/mol
LogP4.21
Rot. Bonds2

About methyl 16-(2,6-dimethylphenyl)-2,5,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,8,10,13,15-heptaene-9-carboxylate

methyl 16-(2,6-dimethylphenyl)-2,5,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,8,10,13,15-heptaene-9-carboxylate (PubChem CID 59358333) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is methyl 16-(2,6-dimethylphenyl)-2,5,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,8,10,13,15-heptaene-9-carboxylate.

Molecular Properties

Compound Namemethyl 16-(2,6-dimethylphenyl)-2,5,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,8,10,13,15-heptaene-9-carboxylate
PubChem CID59358333
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC Namemethyl 16-(2,6-dimethylphenyl)-2,5,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,8,10,13,15-heptaene-9-carboxylate
SMILESCOC(=O)c1cn2c(n1)c1cccc(-c3c(C)cccc3C)c1n1ccnc21
InChIInChI=1S/C22H18N4O2/c1-13-6-4-7-14(2)18(13)15-8-5-9-16-19(15)25-11-10-23-22(25)26-12-17(21(27)28-3)24-20(16)26/h4-12H,1-3H3
InChIKeyHBBOYKONKRSINP-UHFFFAOYSA-N
XLogP4.21
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 16-(2,6-dimethylphenyl)-2,5,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,8,10,13,15-heptaene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 16-(2,6-dimethylphenyl)-2,5,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,8,10,13,15-heptaene-9-carboxylate?
The IUPAC name of methyl 16-(2,6-dimethylphenyl)-2,5,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,8,10,13,15-heptaene-9-carboxylate (CID 59358333) is methyl 16-(2,6-dimethylphenyl)-2,5,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,8,10,13,15-heptaene-9-carboxylate.
What is the SMILES notation for methyl 16-(2,6-dimethylphenyl)-2,5,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,8,10,13,15-heptaene-9-carboxylate?
The canonical SMILES for methyl 16-(2,6-dimethylphenyl)-2,5,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,8,10,13,15-heptaene-9-carboxylate is COC(=O)c1cn2c(n1)c1cccc(-c3c(C)cccc3C)c1n1ccnc21.
What is the InChIKey of methyl 16-(2,6-dimethylphenyl)-2,5,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,8,10,13,15-heptaene-9-carboxylate?
The InChIKey is HBBOYKONKRSINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2/c1-13-6-4-7-14(2)18(13)15-8-5-9-16-19(15)25-11-10-23-22(25)26-12-17(21(27)28-3)24-20(16)26/h4-12H,1-3H3.
What are the key properties of methyl 16-(2,6-dimethylphenyl)-2,5,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,8,10,13,15-heptaene-9-carboxylate?
methyl 16-(2,6-dimethylphenyl)-2,5,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,8,10,13,15-heptaene-9-carboxylate has a molecular weight of 370.41 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 16-(2,6-dimethylphenyl)-2,5,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,8,10,13,15-heptaene-9-carboxylate is sourced from PubChem (CID 59358333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).