tert-butyl 13-bromo-2-methyl-3-oxo-12-phenyl-2,6,14,16-tetrazatricyclo[8.7.0.011,15]heptadeca-1(17),10,12,15-tetraene-6-carboxylate

C25H29BrN4O3 — CID 167175385

IUPACtert-butyl 13-bromo-2-methyl-3-oxo-12-phenyl-2,6,14,16-tetrazatricyclo[8.7.0.011,15]heptadeca-1(17),10,12,15-tetraene-6-carboxylate
SMILESCN1C(=O)CCN(C(=O)OC(C)(C)C)CCCc2c1cnc1[nH]c(Br)c(-c3ccccc3)c21
InChIInChI=1S/C25H29BrN4O3/c1-25(2,3)33-24(32)30-13-8-11-17-18(29(4)19(31)12-14-30)15-27-23-21(17)20(22(26)28-23)16-9-6-5-7-10-16/h5-7,9-10,15H,8,11-14H2,1-4H3,(H,27,28)
InChIKeyJDWXNKIBUYTSHN-UHFFFAOYSA-N
MW513.44 g/mol
LogP5.53
Rot. Bonds1

About tert-butyl 13-bromo-2-methyl-3-oxo-12-phenyl-2,6,14,16-tetrazatricyclo[8.7.0.011,15]heptadeca-1(17),10,12,15-tetraene-6-carboxylate

tert-butyl 13-bromo-2-methyl-3-oxo-12-phenyl-2,6,14,16-tetrazatricyclo[8.7.0.011,15]heptadeca-1(17),10,12,15-tetraene-6-carboxylate (PubChem CID 167175385) has the molecular formula C25H29BrN4O3 and a molecular weight of 513.44 g/mol. Its IUPAC name is tert-butyl 13-bromo-2-methyl-3-oxo-12-phenyl-2,6,14,16-tetrazatricyclo[8.7.0.011,15]heptadeca-1(17),10,12,15-tetraene-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 13-bromo-2-methyl-3-oxo-12-phenyl-2,6,14,16-tetrazatricyclo[8.7.0.011,15]heptadeca-1(17),10,12,15-tetraene-6-carboxylate
PubChem CID167175385
Molecular FormulaC25H29BrN4O3
Molecular Weight513.44 g/mol
Exact Mass512.14
IUPAC Nametert-butyl 13-bromo-2-methyl-3-oxo-12-phenyl-2,6,14,16-tetrazatricyclo[8.7.0.011,15]heptadeca-1(17),10,12,15-tetraene-6-carboxylate
SMILESCN1C(=O)CCN(C(=O)OC(C)(C)C)CCCc2c1cnc1[nH]c(Br)c(-c3ccccc3)c21
InChIInChI=1S/C25H29BrN4O3/c1-25(2,3)33-24(32)30-13-8-11-17-18(29(4)19(31)12-14-30)15-27-23-21(17)20(22(26)28-23)16-9-6-5-7-10-16/h5-7,9-10,15H,8,11-14H2,1-4H3,(H,27,28)
InChIKeyJDWXNKIBUYTSHN-UHFFFAOYSA-N
XLogP5.53
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.44
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 13-bromo-2-methyl-3-oxo-12-phenyl-2,6,14,16-tetrazatricyclo[8.7.0.011,15]heptadeca-1(17),10,12,15-tetraene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 13-bromo-2-methyl-3-oxo-12-phenyl-2,6,14,16-tetrazatricyclo[8.7.0.011,15]heptadeca-1(17),10,12,15-tetraene-6-carboxylate?
The IUPAC name of tert-butyl 13-bromo-2-methyl-3-oxo-12-phenyl-2,6,14,16-tetrazatricyclo[8.7.0.011,15]heptadeca-1(17),10,12,15-tetraene-6-carboxylate (CID 167175385) is tert-butyl 13-bromo-2-methyl-3-oxo-12-phenyl-2,6,14,16-tetrazatricyclo[8.7.0.011,15]heptadeca-1(17),10,12,15-tetraene-6-carboxylate.
What is the SMILES notation for tert-butyl 13-bromo-2-methyl-3-oxo-12-phenyl-2,6,14,16-tetrazatricyclo[8.7.0.011,15]heptadeca-1(17),10,12,15-tetraene-6-carboxylate?
The canonical SMILES for tert-butyl 13-bromo-2-methyl-3-oxo-12-phenyl-2,6,14,16-tetrazatricyclo[8.7.0.011,15]heptadeca-1(17),10,12,15-tetraene-6-carboxylate is CN1C(=O)CCN(C(=O)OC(C)(C)C)CCCc2c1cnc1[nH]c(Br)c(-c3ccccc3)c21.
What is the InChIKey of tert-butyl 13-bromo-2-methyl-3-oxo-12-phenyl-2,6,14,16-tetrazatricyclo[8.7.0.011,15]heptadeca-1(17),10,12,15-tetraene-6-carboxylate?
The InChIKey is JDWXNKIBUYTSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN4O3/c1-25(2,3)33-24(32)30-13-8-11-17-18(29(4)19(31)12-14-30)15-27-23-21(17)20(22(26)28-23)16-9-6-5-7-10-16/h5-7,9-10,15H,8,11-14H2,1-4H3,(H,27,28).
What are the key properties of tert-butyl 13-bromo-2-methyl-3-oxo-12-phenyl-2,6,14,16-tetrazatricyclo[8.7.0.011,15]heptadeca-1(17),10,12,15-tetraene-6-carboxylate?
tert-butyl 13-bromo-2-methyl-3-oxo-12-phenyl-2,6,14,16-tetrazatricyclo[8.7.0.011,15]heptadeca-1(17),10,12,15-tetraene-6-carboxylate has a molecular weight of 513.44 g/mol, XLogP of 5.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 13-bromo-2-methyl-3-oxo-12-phenyl-2,6,14,16-tetrazatricyclo[8.7.0.011,15]heptadeca-1(17),10,12,15-tetraene-6-carboxylate is sourced from PubChem (CID 167175385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).