tert-butyl 4-[2-[4-[1-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate

C39H56BrN5O3 — CID 142920916

About tert-butyl 4-[2-[4-[1-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-[1-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 142920916) has the molecular formula C39H56BrN5O3 and a molecular weight of 722.81 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[1-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[4-[1-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
• PubChem CID: 142920916
• Molecular Formula: C39H56BrN5O3
• Molecular Weight: 722.81 g/mol
• Exact Mass: 721.36
• IUPAC Name: tert-butyl 4-[2-[4-[1-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(c1)CCc1cc(Br)cnc1C2N1CCC(N2CCN(C(=O)CC3CCN(C(=O)OC(C)(C)C)CC3)C(C(C)C)C2)CC1
• InChI: InChI=1S/C39H56BrN5O3/c1-26(2)34-25-44(19-20-45(34)35(46)22-28-11-15-43(16-12-28)38(47)48-39(4,5)6)32-13-17-42(18-14-32)37-33-10-7-27(3)21-29(33)8-9-30-23-31(40)24-41-36(30)37/h7,10,21,23-24,26,28,32,34,37H,8-9,11-20,22,25H2,1-6H3
• InChIKey: OMYXDYXWGDLXME-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 69.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.81
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[1-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[4-[1-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate (CID 142920916) is tert-butyl 4-[2-[4-[1-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[4-[1-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[4-[1-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate is Cc1ccc2c(c1)CCc1cc(Br)cnc1C2N1CCC(N2CCN(C(=O)CC3CCN(C(=O)OC(C)(C)C)CC3)C(C(C)C)C2)CC1.

What is the InChIKey of tert-butyl 4-[2-[4-[1-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?

The InChIKey is OMYXDYXWGDLXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56BrN5O3/c1-26(2)34-25-44(19-20-45(34)35(46)22-28-11-15-43(16-12-28)38(47)48-39(4,5)6)32-13-17-42(18-14-32)37-33-10-7-27(3)21-29(33)8-9-30-23-31(40)24-41-36(30)37/h7,10,21,23-24,26,28,32,34,37H,8-9,11-20,22,25H2,1-6H3.

What are the key properties of tert-butyl 4-[2-[4-[1-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[4-[1-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 722.81 g/mol, XLogP of 7.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[4-[1-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 142920916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).