methyl 2-(11,13-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-8-yl)benzoate

C23H16N2O2 — CID 134361330

IUPACmethyl 2-(11,13-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-8-yl)benzoate
SMILESCOC(=O)c1ccccc1-c1cc2[nH]c3ncccc3c2c2ccccc12
InChIInChI=1S/C23H16N2O2/c1-27-23(26)17-10-5-3-8-15(17)19-13-20-21(16-9-4-2-7-14(16)19)18-11-6-12-24-22(18)25-20/h2-13H,1H3,(H,24,25)
InChIKeyNPXQENYIWAXDRZ-UHFFFAOYSA-N
MW352.39 g/mol
LogP5.32
Rot. Bonds2

About methyl 2-(11,13-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-8-yl)benzoate

methyl 2-(11,13-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-8-yl)benzoate (PubChem CID 134361330) has the molecular formula C23H16N2O2 and a molecular weight of 352.39 g/mol. Its IUPAC name is methyl 2-(11,13-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-8-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(11,13-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-8-yl)benzoate
PubChem CID134361330
Molecular FormulaC23H16N2O2
Molecular Weight352.39 g/mol
Exact Mass352.12
IUPAC Namemethyl 2-(11,13-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-8-yl)benzoate
SMILESCOC(=O)c1ccccc1-c1cc2[nH]c3ncccc3c2c2ccccc12
InChIInChI=1S/C23H16N2O2/c1-27-23(26)17-10-5-3-8-15(17)19-13-20-21(16-9-4-2-7-14(16)19)18-11-6-12-24-22(18)25-20/h2-13H,1H3,(H,24,25)
InChIKeyNPXQENYIWAXDRZ-UHFFFAOYSA-N
XLogP5.32
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.39
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-(11,13-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-8-yl)benzoate with MolForge

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Related Compounds

methyl 2-(3,11,15-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-8-yl)benzoate
CID 134361331
methyl 5-oxo-10H-benzo[b][1,8]naphthyridine-9-carboxylate
CID 10244019
methyl 2-(1H-indol-3-yl)benzoate
CID 67678189
methyl 2-(1H-indol-3-yl)pyridine-3-carboxylate
CID 15287367
methyl 2-(3,11,15-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-8-yl)benzenecarboximidate
CID 155300433
methyl 2-(1-phenylisoquinolin-4-yl)benzoate
CID 147957016
methyl 2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)pyridine-3-carboxylate
CID 6619173
pyridin-3-yl 9H-pyrido[2,3-b]indole-5-carboxylate
CID 11644959
methyl 2-triphenylen-2-ylbenzoate
CID 142724319
methyl 2-methylpyridine-3-carboxylate
CID 7015327
dimethyl 4-methyl-9H-carbazole-1,3-dicarboxylate
CID 132503759
methyl 1H-pyrrolo[2,3-f]quinoline-2-carboxylate
CID 15629233

Frequently Asked Questions

What is the IUPAC name of methyl 2-(11,13-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-8-yl)benzoate?
The IUPAC name of methyl 2-(11,13-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-8-yl)benzoate (CID 134361330) is methyl 2-(11,13-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-8-yl)benzoate.
What is the SMILES notation for methyl 2-(11,13-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-8-yl)benzoate?
The canonical SMILES for methyl 2-(11,13-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-8-yl)benzoate is COC(=O)c1ccccc1-c1cc2[nH]c3ncccc3c2c2ccccc12.
What is the InChIKey of methyl 2-(11,13-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-8-yl)benzoate?
The InChIKey is NPXQENYIWAXDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O2/c1-27-23(26)17-10-5-3-8-15(17)19-13-20-21(16-9-4-2-7-14(16)19)18-11-6-12-24-22(18)25-20/h2-13H,1H3,(H,24,25).
What are the key properties of methyl 2-(11,13-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-8-yl)benzoate?
methyl 2-(11,13-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-8-yl)benzoate has a molecular weight of 352.39 g/mol, XLogP of 5.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(11,13-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-8-yl)benzoate is sourced from PubChem (CID 134361330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).