tert-butyl N-[[7-amino-3-[[4-(bromomethyl)phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethylcarbamate

C24H28BrN5O2S — CID 167120624

About tert-butyl N-[[7-amino-3-[[4-(bromomethyl)phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethylcarbamate

tert-butyl N-[[7-amino-3-[[4-(bromomethyl)phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethylcarbamate (PubChem CID 167120624) has the molecular formula C24H28BrN5O2S and a molecular weight of 530.49 g/mol. Its IUPAC name is tert-butyl N-[[7-amino-3-[[4-(bromomethyl)phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[7-amino-3-[[4-(bromomethyl)phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethylcarbamate
• PubChem CID: 167120624
• Molecular Formula: C24H28BrN5O2S
• Molecular Weight: 530.49 g/mol
• Exact Mass: 529.11
• IUPAC Name: tert-butyl N-[[7-amino-3-[[4-(bromomethyl)phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethylcarbamate
• SMILES: CCN(Cc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CBr)cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H28BrN5O2S/c1-5-29(23(31)32-24(2,3)4)14-18-28-19-20(21-17(10-11-33-21)27-22(19)26)30(18)13-16-8-6-15(12-25)7-9-16/h6-11H,5,12-14H2,1-4H3,(H2,26,27)
• InChIKey: GHGWNNKLFOSBHR-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 86.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.49
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[7-amino-3-[[4-(bromomethyl)phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethylcarbamate?

The IUPAC name of tert-butyl N-[[7-amino-3-[[4-(bromomethyl)phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethylcarbamate (CID 167120624) is tert-butyl N-[[7-amino-3-[[4-(bromomethyl)phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethylcarbamate.

What is the SMILES notation for tert-butyl N-[[7-amino-3-[[4-(bromomethyl)phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethylcarbamate?

The canonical SMILES for tert-butyl N-[[7-amino-3-[[4-(bromomethyl)phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethylcarbamate is CCN(Cc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CBr)cc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[7-amino-3-[[4-(bromomethyl)phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethylcarbamate?

The InChIKey is GHGWNNKLFOSBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN5O2S/c1-5-29(23(31)32-24(2,3)4)14-18-28-19-20(21-17(10-11-33-21)27-22(19)26)30(18)13-16-8-6-15(12-25)7-9-16/h6-11H,5,12-14H2,1-4H3,(H2,26,27).

What are the key properties of tert-butyl N-[[7-amino-3-[[4-(bromomethyl)phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethylcarbamate?

tert-butyl N-[[7-amino-3-[[4-(bromomethyl)phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethylcarbamate has a molecular weight of 530.49 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[7-amino-3-[[4-(bromomethyl)phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethylcarbamate is sourced from PubChem (CID 167120624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).