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

C22H15N3O2 — CID 134361331

IUPACmethyl 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
SMILESCOC(=O)c1ccccc1-c1cc2[nH]c3ccncc3c2c2ncccc12
InChIInChI=1S/C22H15N3O2/c1-27-22(26)15-6-3-2-5-13(15)16-11-19-20(21-14(16)7-4-9-24-21)17-12-23-10-8-18(17)25-19/h2-12,25H,1H3
InChIKeyVJUWVANEMIKQNG-UHFFFAOYSA-N
MW353.38 g/mol
LogP4.72
Rot. Bonds2

About 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

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 (PubChem CID 134361331) has the molecular formula C22H15N3O2 and a molecular weight of 353.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID134361331
Molecular FormulaC22H15N3O2
Molecular Weight353.38 g/mol
Exact Mass353.12
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccccc1-c1cc2[nH]c3ccncc3c2c2ncccc12
InChIInChI=1S/C22H15N3O2/c1-27-22(26)15-6-3-2-5-13(15)16-11-19-20(21-14(16)7-4-9-24-21)17-12-23-10-8-18(17)25-19/h2-12,25H,1H3
InChIKeyVJUWVANEMIKQNG-UHFFFAOYSA-N
XLogP4.72
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)benzenecarboximidate
CID 155300433
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
methyl 9H-pyrido[3,4-b]indole-4-carboxylate
CID 11345149
methyl 2-(1-phenylisoquinolin-4-yl)benzoate
CID 147957016
methyl 2-(1H-indol-3-yl)benzoate
CID 67678189
methyl 2-(1H-indol-3-yl)pyridine-3-carboxylate
CID 15287367
methyl 3-pyridin-3-ylpyridine-4-carboxylate
CID 46317485
methyl 5-oxo-10H-benzo[b][1,8]naphthyridine-9-carboxylate
CID 10244019
methyl 2-triphenylen-2-ylbenzoate
CID 142724319
5-methyl-7H-pyrido[2,3-c]carbazole
CID 10331503
methyl 2-methylpyridine-3-carboxylate
CID 7015327
methyl 2-(2-methoxy-3-pyridinyl)-1H-benzimidazole-4-carboxylate
CID 115357602

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccccc1-c1cc2[nH]c3ccncc3c2c2ncccc12.
What is the InChIKey of 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?
The InChIKey is VJUWVANEMIKQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O2/c1-27-22(26)15-6-3-2-5-13(15)16-11-19-20(21-14(16)7-4-9-24-21)17-12-23-10-8-18(17)25-19/h2-12,25H,1H3.
What are the key properties of 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?
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 has a molecular weight of 353.38 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134361331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).