tert-butyl 4-[4-[1-(methanesulfonamido)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]oxybenzoate

C40H55N5O6SSi — CID 171769072

About tert-butyl 4-[4-[1-(methanesulfonamido)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]oxybenzoate

tert-butyl 4-[4-[1-(methanesulfonamido)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]oxybenzoate (PubChem CID 171769072) has the molecular formula C40H55N5O6SSi and a molecular weight of 762.06 g/mol. Its IUPAC name is tert-butyl 4-[4-[1-(methanesulfonamido)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]oxybenzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[1-(methanesulfonamido)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]oxybenzoate
• PubChem CID: 171769072
• Molecular Formula: C40H55N5O6SSi
• Molecular Weight: 762.06 g/mol
• Exact Mass: 761.36
• IUPAC Name: tert-butyl 4-[4-[1-(methanesulfonamido)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]oxybenzoate
• SMILES: CC(C)(C)OC(=O)c1ccc(N2CCN(C3CCCCc4c(NS(C)(=O)=O)cccc43)CC2)cc1Oc1cnc2c(ccn2COCC[Si](C)(C)C)c1
• InChI: InChI=1S/C40H55N5O6SSi/c1-40(2,3)51-39(46)34-16-15-30(26-37(34)50-31-25-29-17-18-45(38(29)41-27-31)28-49-23-24-53(5,6)7)43-19-21-44(22-20-43)36-14-9-8-11-32-33(36)12-10-13-35(32)42-52(4,47)48/h10,12-13,15-18,25-27,36,42H,8-9,11,14,19-24,28H2,1-7H3
• InChIKey: HQCQLXNFFFWISY-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 115.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.06
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[1-(methanesulfonamido)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]oxybenzoate?

The IUPAC name of tert-butyl 4-[4-[1-(methanesulfonamido)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]oxybenzoate (CID 171769072) is tert-butyl 4-[4-[1-(methanesulfonamido)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]oxybenzoate.

What is the SMILES notation for tert-butyl 4-[4-[1-(methanesulfonamido)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]oxybenzoate?

The canonical SMILES for tert-butyl 4-[4-[1-(methanesulfonamido)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]oxybenzoate is CC(C)(C)OC(=O)c1ccc(N2CCN(C3CCCCc4c(NS(C)(=O)=O)cccc43)CC2)cc1Oc1cnc2c(ccn2COCC[Si](C)(C)C)c1.

What is the InChIKey of tert-butyl 4-[4-[1-(methanesulfonamido)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]oxybenzoate?

The InChIKey is HQCQLXNFFFWISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55N5O6SSi/c1-40(2,3)51-39(46)34-16-15-30(26-37(34)50-31-25-29-17-18-45(38(29)41-27-31)28-49-23-24-53(5,6)7)43-19-21-44(22-20-43)36-14-9-8-11-32-33(36)12-10-13-35(32)42-52(4,47)48/h10,12-13,15-18,25-27,36,42H,8-9,11,14,19-24,28H2,1-7H3.

What are the key properties of tert-butyl 4-[4-[1-(methanesulfonamido)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]oxybenzoate?

tert-butyl 4-[4-[1-(methanesulfonamido)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]oxybenzoate has a molecular weight of 762.06 g/mol, XLogP of 8.06, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[1-(methanesulfonamido)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]oxybenzoate is sourced from PubChem (CID 171769072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).