tert-butyl 9-amino-5-bromo-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaene-14-carboxylate

C18H20BrN5O2 — CID 66958764

IUPACtert-butyl 9-amino-5-bromo-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaene-14-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(nc3c(N)nc4cc(Br)ccc4c32)C1
InChIInChI=1S/C18H20BrN5O2/c1-18(2,3)26-17(25)23-6-7-24-13(9-23)22-14-15(24)11-5-4-10(19)8-12(11)21-16(14)20/h4-5,8H,6-7,9H2,1-3H3,(H2,20,21)
InChIKeyLYVCVXLPTRVJOT-UHFFFAOYSA-N
MW418.30 g/mol
LogP3.68
Rot. Bonds

About tert-butyl 9-amino-5-bromo-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaene-14-carboxylate

tert-butyl 9-amino-5-bromo-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaene-14-carboxylate (PubChem CID 66958764) has the molecular formula C18H20BrN5O2 and a molecular weight of 418.30 g/mol. Its IUPAC name is tert-butyl 9-amino-5-bromo-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaene-14-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-amino-5-bromo-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaene-14-carboxylate
PubChem CID66958764
Molecular FormulaC18H20BrN5O2
Molecular Weight418.30 g/mol
Exact Mass417.08
IUPAC Nametert-butyl 9-amino-5-bromo-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaene-14-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(nc3c(N)nc4cc(Br)ccc4c32)C1
InChIInChI=1S/C18H20BrN5O2/c1-18(2,3)26-17(25)23-6-7-24-13(9-23)22-14-15(24)11-5-4-10(19)8-12(11)21-16(14)20/h4-5,8H,6-7,9H2,1-3H3,(H2,20,21)
InChIKeyLYVCVXLPTRVJOT-UHFFFAOYSA-N
XLogP3.68
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 9-amino-5-bromo-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaene-14-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-amino-5-bromo-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaene-14-carboxylate?
The IUPAC name of tert-butyl 9-amino-5-bromo-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaene-14-carboxylate (CID 66958764) is tert-butyl 9-amino-5-bromo-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaene-14-carboxylate.
What is the SMILES notation for tert-butyl 9-amino-5-bromo-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaene-14-carboxylate?
The canonical SMILES for tert-butyl 9-amino-5-bromo-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaene-14-carboxylate is CC(C)(C)OC(=O)N1CCn2c(nc3c(N)nc4cc(Br)ccc4c32)C1.
What is the InChIKey of tert-butyl 9-amino-5-bromo-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaene-14-carboxylate?
The InChIKey is LYVCVXLPTRVJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN5O2/c1-18(2,3)26-17(25)23-6-7-24-13(9-23)22-14-15(24)11-5-4-10(19)8-12(11)21-16(14)20/h4-5,8H,6-7,9H2,1-3H3,(H2,20,21).
What are the key properties of tert-butyl 9-amino-5-bromo-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaene-14-carboxylate?
tert-butyl 9-amino-5-bromo-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaene-14-carboxylate has a molecular weight of 418.30 g/mol, XLogP of 3.68, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-amino-5-bromo-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaene-14-carboxylate is sourced from PubChem (CID 66958764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).