ethyl 4-(8,16-dimethyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl)benzoate

C25H25N3O2 — CID 162397788

IUPACethyl 4-(8,16-dimethyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl)benzoate
SMILESCCOC(=O)c1ccc(N2C3c4ccccc4N(C)C2c2ccccc2N3C)cc1
InChIInChI=1S/C25H25N3O2/c1-4-30-25(29)17-13-15-18(16-14-17)28-23-20-10-6-8-12-22(20)27(3)24(28)19-9-5-7-11-21(19)26(23)2/h5-16,23-24H,4H2,1-3H3
InChIKeyZNPYTUZGMLGJIQ-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.97
Rot. Bonds3

About ethyl 4-(8,16-dimethyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl)benzoate

ethyl 4-(8,16-dimethyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl)benzoate (PubChem CID 162397788) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is ethyl 4-(8,16-dimethyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(8,16-dimethyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl)benzoate
PubChem CID162397788
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Nameethyl 4-(8,16-dimethyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl)benzoate
SMILESCCOC(=O)c1ccc(N2C3c4ccccc4N(C)C2c2ccccc2N3C)cc1
InChIInChI=1S/C25H25N3O2/c1-4-30-25(29)17-13-15-18(16-14-17)28-23-20-10-6-8-12-22(20)27(3)24(28)19-9-5-7-11-21(19)26(23)2/h5-16,23-24H,4H2,1-3H3
InChIKeyZNPYTUZGMLGJIQ-UHFFFAOYSA-N
XLogP4.97
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(8,16-dimethyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(8,16-dimethyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl)benzoate?
The IUPAC name of ethyl 4-(8,16-dimethyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl)benzoate (CID 162397788) is ethyl 4-(8,16-dimethyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl)benzoate.
What is the SMILES notation for ethyl 4-(8,16-dimethyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl)benzoate?
The canonical SMILES for ethyl 4-(8,16-dimethyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl)benzoate is CCOC(=O)c1ccc(N2C3c4ccccc4N(C)C2c2ccccc2N3C)cc1.
What is the InChIKey of ethyl 4-(8,16-dimethyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl)benzoate?
The InChIKey is ZNPYTUZGMLGJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-4-30-25(29)17-13-15-18(16-14-17)28-23-20-10-6-8-12-22(20)27(3)24(28)19-9-5-7-11-21(19)26(23)2/h5-16,23-24H,4H2,1-3H3.
What are the key properties of ethyl 4-(8,16-dimethyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl)benzoate?
ethyl 4-(8,16-dimethyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl)benzoate has a molecular weight of 399.49 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(8,16-dimethyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl)benzoate is sourced from PubChem (CID 162397788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).