tert-butyl 15-bromo-16-methoxy-5-propan-2-yl-11-thiophen-2-yl-4-oxa-1,5,8-triazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaene-8-carboxylate

C29H36BrN3O4S — CID 88972701

About tert-butyl 15-bromo-16-methoxy-5-propan-2-yl-11-thiophen-2-yl-4-oxa-1,5,8-triazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaene-8-carboxylate

tert-butyl 15-bromo-16-methoxy-5-propan-2-yl-11-thiophen-2-yl-4-oxa-1,5,8-triazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaene-8-carboxylate (PubChem CID 88972701) has the molecular formula C29H36BrN3O4S and a molecular weight of 602.60 g/mol. Its IUPAC name is tert-butyl 15-bromo-16-methoxy-5-propan-2-yl-11-thiophen-2-yl-4-oxa-1,5,8-triazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaene-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 15-bromo-16-methoxy-5-propan-2-yl-11-thiophen-2-yl-4-oxa-1,5,8-triazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaene-8-carboxylate
• PubChem CID: 88972701
• Molecular Formula: C29H36BrN3O4S
• Molecular Weight: 602.60 g/mol
• Exact Mass: 601.16
• IUPAC Name: tert-butyl 15-bromo-16-methoxy-5-propan-2-yl-11-thiophen-2-yl-4-oxa-1,5,8-triazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaene-8-carboxylate
• SMILES: COc1cc2c(cc1Br)-c1c(-c3cccs3)c3c(n1CC2)CON(C(C)C)CCN(C(=O)OC(C)(C)C)C3
• InChI: InChI=1S/C29H36BrN3O4S/c1-18(2)33-12-11-31(28(34)37-29(3,4)5)16-21-23(17-36-33)32-10-9-19-14-24(35-6)22(30)15-20(19)27(32)26(21)25-8-7-13-38-25/h7-8,13-15,18H,9-12,16-17H2,1-6H3
• InChIKey: PRHDUEWQZPJIGL-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 56.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.60
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 15-bromo-16-methoxy-5-propan-2-yl-11-thiophen-2-yl-4-oxa-1,5,8-triazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaene-8-carboxylate?

The IUPAC name of tert-butyl 15-bromo-16-methoxy-5-propan-2-yl-11-thiophen-2-yl-4-oxa-1,5,8-triazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaene-8-carboxylate (CID 88972701) is tert-butyl 15-bromo-16-methoxy-5-propan-2-yl-11-thiophen-2-yl-4-oxa-1,5,8-triazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaene-8-carboxylate.

What is the SMILES notation for tert-butyl 15-bromo-16-methoxy-5-propan-2-yl-11-thiophen-2-yl-4-oxa-1,5,8-triazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaene-8-carboxylate?

The canonical SMILES for tert-butyl 15-bromo-16-methoxy-5-propan-2-yl-11-thiophen-2-yl-4-oxa-1,5,8-triazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaene-8-carboxylate is COc1cc2c(cc1Br)-c1c(-c3cccs3)c3c(n1CC2)CON(C(C)C)CCN(C(=O)OC(C)(C)C)C3.

What is the InChIKey of tert-butyl 15-bromo-16-methoxy-5-propan-2-yl-11-thiophen-2-yl-4-oxa-1,5,8-triazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaene-8-carboxylate?

The InChIKey is PRHDUEWQZPJIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36BrN3O4S/c1-18(2)33-12-11-31(28(34)37-29(3,4)5)16-21-23(17-36-33)32-10-9-19-14-24(35-6)22(30)15-20(19)27(32)26(21)25-8-7-13-38-25/h7-8,13-15,18H,9-12,16-17H2,1-6H3.

What are the key properties of tert-butyl 15-bromo-16-methoxy-5-propan-2-yl-11-thiophen-2-yl-4-oxa-1,5,8-triazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaene-8-carboxylate?

tert-butyl 15-bromo-16-methoxy-5-propan-2-yl-11-thiophen-2-yl-4-oxa-1,5,8-triazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaene-8-carboxylate has a molecular weight of 602.60 g/mol, XLogP of 7.10, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 15-bromo-16-methoxy-5-propan-2-yl-11-thiophen-2-yl-4-oxa-1,5,8-triazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaene-8-carboxylate is sourced from PubChem (CID 88972701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).