tert-butyl 4-(4-bromophenyl)-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-13-carboxylate

C27H27BrN4O3 — CID 59558483

About tert-butyl 4-(4-bromophenyl)-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-13-carboxylate

tert-butyl 4-(4-bromophenyl)-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-13-carboxylate (PubChem CID 59558483) has the molecular formula C27H27BrN4O3 and a molecular weight of 535.44 g/mol. Its IUPAC name is tert-butyl 4-(4-bromophenyl)-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-13-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(4-bromophenyl)-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-13-carboxylate
• PubChem CID: 59558483
• Molecular Formula: C27H27BrN4O3
• Molecular Weight: 535.44 g/mol
• Exact Mass: 534.13
• IUPAC Name: tert-butyl 4-(4-bromophenyl)-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-13-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C(=O)c2c([nH]c3c2CCc2cnc(-c4ccc(Br)cc4)nc2-3)CC12CCC2
• InChI: InChI=1S/C27H27BrN4O3/c1-26(2,3)35-25(34)32-24(33)20-18-10-7-16-14-29-23(15-5-8-17(28)9-6-15)31-21(16)22(18)30-19(20)13-27(32)11-4-12-27/h5-6,8-9,14,30H,4,7,10-13H2,1-3H3
• InChIKey: YTMIPRHQJBCOPC-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.44
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromophenyl)-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-13-carboxylate?

The IUPAC name of tert-butyl 4-(4-bromophenyl)-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-13-carboxylate (CID 59558483) is tert-butyl 4-(4-bromophenyl)-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-13-carboxylate.

What is the SMILES notation for tert-butyl 4-(4-bromophenyl)-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-13-carboxylate?

The canonical SMILES for tert-butyl 4-(4-bromophenyl)-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-13-carboxylate is CC(C)(C)OC(=O)N1C(=O)c2c([nH]c3c2CCc2cnc(-c4ccc(Br)cc4)nc2-3)CC12CCC2.

What is the InChIKey of tert-butyl 4-(4-bromophenyl)-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-13-carboxylate?

The InChIKey is YTMIPRHQJBCOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN4O3/c1-26(2,3)35-25(34)32-24(33)20-18-10-7-16-14-29-23(15-5-8-17(28)9-6-15)31-21(16)22(18)30-19(20)13-27(32)11-4-12-27/h5-6,8-9,14,30H,4,7,10-13H2,1-3H3.

What are the key properties of tert-butyl 4-(4-bromophenyl)-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-13-carboxylate?

tert-butyl 4-(4-bromophenyl)-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-13-carboxylate has a molecular weight of 535.44 g/mol, XLogP of 5.86, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(4-bromophenyl)-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-13-carboxylate is sourced from PubChem (CID 59558483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).