tert-butyl 9-amino-5-bromo-8,11,13,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaene-13-carboxylate

C18H20BrN5O2 — CID 66620124

IUPACtert-butyl 9-amino-5-bromo-8,11,13,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaene-13-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCn2c1nc1c(N)nc3cc(Br)ccc3c12
InChIInChI=1S/C18H20BrN5O2/c1-18(2,3)26-17(25)24-8-4-7-23-14-11-6-5-10(19)9-12(11)21-15(20)13(14)22-16(23)24/h5-6,9H,4,7-8H2,1-3H3,(H2,20,21)
InChIKeySRBUMMUUIQPCLD-UHFFFAOYSA-N
MW418.30 g/mol
LogP4.07
Rot. Bonds

About tert-butyl 9-amino-5-bromo-8,11,13,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaene-13-carboxylate

tert-butyl 9-amino-5-bromo-8,11,13,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaene-13-carboxylate (PubChem CID 66620124) has the molecular formula C18H20BrN5O2 and a molecular weight of 418.30 g/mol. Its IUPAC name is tert-butyl 9-amino-5-bromo-8,11,13,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaene-13-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-amino-5-bromo-8,11,13,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaene-13-carboxylate
PubChem CID66620124
Molecular FormulaC18H20BrN5O2
Molecular Weight418.30 g/mol
Exact Mass417.08
IUPAC Nametert-butyl 9-amino-5-bromo-8,11,13,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaene-13-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCn2c1nc1c(N)nc3cc(Br)ccc3c12
InChIInChI=1S/C18H20BrN5O2/c1-18(2,3)26-17(25)24-8-4-7-23-14-11-6-5-10(19)9-12(11)21-15(20)13(14)22-16(23)24/h5-6,9H,4,7-8H2,1-3H3,(H2,20,21)
InChIKeySRBUMMUUIQPCLD-UHFFFAOYSA-N
XLogP4.07
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 ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 9-amino-5-bromo-8,11,13,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-amino-5-bromo-8,11,13,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaene-13-carboxylate?
The IUPAC name of tert-butyl 9-amino-5-bromo-8,11,13,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaene-13-carboxylate (CID 66620124) is tert-butyl 9-amino-5-bromo-8,11,13,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaene-13-carboxylate.
What is the SMILES notation for tert-butyl 9-amino-5-bromo-8,11,13,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaene-13-carboxylate?
The canonical SMILES for tert-butyl 9-amino-5-bromo-8,11,13,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaene-13-carboxylate is CC(C)(C)OC(=O)N1CCCn2c1nc1c(N)nc3cc(Br)ccc3c12.
What is the InChIKey of tert-butyl 9-amino-5-bromo-8,11,13,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaene-13-carboxylate?
The InChIKey is SRBUMMUUIQPCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN5O2/c1-18(2,3)26-17(25)24-8-4-7-23-14-11-6-5-10(19)9-12(11)21-15(20)13(14)22-16(23)24/h5-6,9H,4,7-8H2,1-3H3,(H2,20,21).
What are the key properties of tert-butyl 9-amino-5-bromo-8,11,13,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaene-13-carboxylate?
tert-butyl 9-amino-5-bromo-8,11,13,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaene-13-carboxylate has a molecular weight of 418.30 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-8,11,13,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaene-13-carboxylate is sourced from PubChem (CID 66620124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).