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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

C22H16N4O — CID 155300433

Data last refreshed: (MolForge compound catalog, from PubChem)

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)benzenecarboximidate
SMILES[H]/N=C(\OC)c1ccccc1-c1cc2[nH]c3ccncc3c2c2ncccc12
InChIInChI=1S/C22H16N4O/c1-27-22(23)15-6-3-2-5-13(15)16-11-19-20(21-14(16)7-4-9-25-21)17-12-24-10-8-18(17)26-19/h2-12,23,26H,1H3/b23-22-
InChIKeyQKSJCQCKFSADQB-FCQUAONHSA-N
MW352.40 g/mol
LogP4.90
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)benzenecarboximidate

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 (PubChem CID 155300433) has the molecular formula C22H16N4O and a molecular weight of 352.40 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)benzenecarboximidate.

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)benzenecarboximidate
PubChem CID155300433
Molecular FormulaC22H16N4O
Molecular Weight352.40 g/mol
Exact Mass352.13
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)benzenecarboximidate
SMILES[H]/N=C(\OC)c1ccccc1-c1cc2[nH]c3ccncc3c2c2ncccc12
InChIInChI=1S/C22H16N4O/c1-27-22(23)15-6-3-2-5-13(15)16-11-19-20(21-14(16)7-4-9-25-21)17-12-24-10-8-18(17)26-19/h2-12,23,26H,1H3/b23-22-
InChIKeyQKSJCQCKFSADQB-FCQUAONHSA-N
XLogP4.90
TPSA74.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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)benzenecarboximidate with MolForge

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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)benzenecarboximidate?
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)benzenecarboximidate (CID 155300433) 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)benzenecarboximidate.
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)benzenecarboximidate?
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)benzenecarboximidate is [H]/N=C(\OC)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)benzenecarboximidate?
The InChIKey is QKSJCQCKFSADQB-FCQUAONHSA-N. The full InChI is InChI=1S/C22H16N4O/c1-27-22(23)15-6-3-2-5-13(15)16-11-19-20(21-14(16)7-4-9-25-21)17-12-24-10-8-18(17)26-19/h2-12,23,26H,1H3/b23-22-.
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)benzenecarboximidate?
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 has a molecular weight of 352.40 g/mol, XLogP of 4.90, 2 rotatable bonds, 2 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)benzenecarboximidate is sourced from PubChem (CID 155300433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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