tert-butyl 5-(benzenesulfonyl)-4-bromo-10-methyl-11-oxo-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-1'-carboxylate

C30H29BrN4O5S — CID 164943763

About tert-butyl 5-(benzenesulfonyl)-4-bromo-10-methyl-11-oxo-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-1'-carboxylate

tert-butyl 5-(benzenesulfonyl)-4-bromo-10-methyl-11-oxo-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-1'-carboxylate (PubChem CID 164943763) has the molecular formula C30H29BrN4O5S and a molecular weight of 637.56 g/mol. Its IUPAC name is tert-butyl 5-(benzenesulfonyl)-4-bromo-10-methyl-11-oxo-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-(benzenesulfonyl)-4-bromo-10-methyl-11-oxo-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-1'-carboxylate
• PubChem CID: 164943763
• Molecular Formula: C30H29BrN4O5S
• Molecular Weight: 637.56 g/mol
• Exact Mass: 636.10
• IUPAC Name: tert-butyl 5-(benzenesulfonyl)-4-bromo-10-methyl-11-oxo-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-1'-carboxylate
• SMILES: CN1C(=O)C2(CCN(C(=O)OC(C)(C)C)C2)c2c1cnc1c2c(-c2ccccc2)c(Br)n1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C30H29BrN4O5S/c1-29(2,3)40-28(37)34-16-15-30(18-34)24-21(33(4)27(30)36)17-32-26-23(24)22(19-11-7-5-8-12-19)25(31)35(26)41(38,39)20-13-9-6-10-14-20/h5-14,17H,15-16,18H2,1-4H3
• InChIKey: OVMDXSIMUDYKHO-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 101.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.56
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(benzenesulfonyl)-4-bromo-10-methyl-11-oxo-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-1'-carboxylate?

The IUPAC name of tert-butyl 5-(benzenesulfonyl)-4-bromo-10-methyl-11-oxo-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-1'-carboxylate (CID 164943763) is tert-butyl 5-(benzenesulfonyl)-4-bromo-10-methyl-11-oxo-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-1'-carboxylate.

What is the SMILES notation for tert-butyl 5-(benzenesulfonyl)-4-bromo-10-methyl-11-oxo-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-1'-carboxylate?

The canonical SMILES for tert-butyl 5-(benzenesulfonyl)-4-bromo-10-methyl-11-oxo-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-1'-carboxylate is CN1C(=O)C2(CCN(C(=O)OC(C)(C)C)C2)c2c1cnc1c2c(-c2ccccc2)c(Br)n1S(=O)(=O)c1ccccc1.

What is the InChIKey of tert-butyl 5-(benzenesulfonyl)-4-bromo-10-methyl-11-oxo-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-1'-carboxylate?

The InChIKey is OVMDXSIMUDYKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrN4O5S/c1-29(2,3)40-28(37)34-16-15-30(18-34)24-21(33(4)27(30)36)17-32-26-23(24)22(19-11-7-5-8-12-19)25(31)35(26)41(38,39)20-13-9-6-10-14-20/h5-14,17H,15-16,18H2,1-4H3.

What are the key properties of tert-butyl 5-(benzenesulfonyl)-4-bromo-10-methyl-11-oxo-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-1'-carboxylate?

tert-butyl 5-(benzenesulfonyl)-4-bromo-10-methyl-11-oxo-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 637.56 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-(benzenesulfonyl)-4-bromo-10-methyl-11-oxo-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 164943763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).