tert-butyl 9-amino-5-bromo-8,11,14,18-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,11-hexaene-14-carboxylate

C19H22BrN5O2 — CID 66958405

IUPACtert-butyl 9-amino-5-bromo-8,11,14,18-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,11-hexaene-14-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCn2c(nc3c(N)nc4cc(Br)ccc4c32)C1
InChIInChI=1S/C19H22BrN5O2/c1-19(2,3)27-18(26)24-7-4-8-25-14(10-24)23-15-16(25)12-6-5-11(20)9-13(12)22-17(15)21/h5-6,9H,4,7-8,10H2,1-3H3,(H2,21,22)
InChIKeyHQSIGWYATYDMIW-UHFFFAOYSA-N
MW432.32 g/mol
LogP4.07
Rot. Bonds

About tert-butyl 9-amino-5-bromo-8,11,14,18-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,11-hexaene-14-carboxylate

tert-butyl 9-amino-5-bromo-8,11,14,18-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,11-hexaene-14-carboxylate (PubChem CID 66958405) has the molecular formula C19H22BrN5O2 and a molecular weight of 432.32 g/mol. Its IUPAC name is tert-butyl 9-amino-5-bromo-8,11,14,18-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,11-hexaene-14-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-amino-5-bromo-8,11,14,18-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,11-hexaene-14-carboxylate
PubChem CID66958405
Molecular FormulaC19H22BrN5O2
Molecular Weight432.32 g/mol
Exact Mass431.10
IUPAC Nametert-butyl 9-amino-5-bromo-8,11,14,18-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,11-hexaene-14-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCn2c(nc3c(N)nc4cc(Br)ccc4c32)C1
InChIInChI=1S/C19H22BrN5O2/c1-19(2,3)27-18(26)24-7-4-8-25-14(10-24)23-15-16(25)12-6-5-11(20)9-13(12)22-17(15)21/h5-6,9H,4,7-8,10H2,1-3H3,(H2,21,22)
InChIKeyHQSIGWYATYDMIW-UHFFFAOYSA-N
XLogP4.07
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 9-amino-5-bromo-8,11,14,18-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,11-hexaene-14-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-amino-5-bromo-8,11,14,18-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,11-hexaene-14-carboxylate?
The IUPAC name of tert-butyl 9-amino-5-bromo-8,11,14,18-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,11-hexaene-14-carboxylate (CID 66958405) is tert-butyl 9-amino-5-bromo-8,11,14,18-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,11-hexaene-14-carboxylate.
What is the SMILES notation for tert-butyl 9-amino-5-bromo-8,11,14,18-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,11-hexaene-14-carboxylate?
The canonical SMILES for tert-butyl 9-amino-5-bromo-8,11,14,18-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,11-hexaene-14-carboxylate is CC(C)(C)OC(=O)N1CCCn2c(nc3c(N)nc4cc(Br)ccc4c32)C1.
What is the InChIKey of tert-butyl 9-amino-5-bromo-8,11,14,18-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,11-hexaene-14-carboxylate?
The InChIKey is HQSIGWYATYDMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5O2/c1-19(2,3)27-18(26)24-7-4-8-25-14(10-24)23-15-16(25)12-6-5-11(20)9-13(12)22-17(15)21/h5-6,9H,4,7-8,10H2,1-3H3,(H2,21,22).
What are the key properties of tert-butyl 9-amino-5-bromo-8,11,14,18-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,11-hexaene-14-carboxylate?
tert-butyl 9-amino-5-bromo-8,11,14,18-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,11-hexaene-14-carboxylate has a molecular weight of 432.32 g/mol, XLogP of 4.07, 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-8,11,14,18-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,11-hexaene-14-carboxylate is sourced from PubChem (CID 66958405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).