tert-butyl N-[20-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-6-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,17-dioxo-4,18-diazatricyclo[16.3.0.06,8]henicos-9-en-16-yl]carbamate

C41H56BrN5O10S — CID 123594312

About tert-butyl N-[20-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-6-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,17-dioxo-4,18-diazatricyclo[16.3.0.06,8]henicos-9-en-16-yl]carbamate

tert-butyl N-[20-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-6-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,17-dioxo-4,18-diazatricyclo[16.3.0.06,8]henicos-9-en-16-yl]carbamate (PubChem CID 123594312) has the molecular formula C41H56BrN5O10S and a molecular weight of 890.89 g/mol. Its IUPAC name is tert-butyl N-[20-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-6-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,17-dioxo-4,18-diazatricyclo[16.3.0.06,8]henicos-9-en-16-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[20-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-6-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,17-dioxo-4,18-diazatricyclo[16.3.0.06,8]henicos-9-en-16-yl]carbamate
• PubChem CID: 123594312
• Molecular Formula: C41H56BrN5O10S
• Molecular Weight: 890.89 g/mol
• Exact Mass: 889.29
• IUPAC Name: tert-butyl N-[20-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-6-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,17-dioxo-4,18-diazatricyclo[16.3.0.06,8]henicos-9-en-16-yl]carbamate
• SMILES: CCOc1cc(OC2CC3C(=O)CNCC4(C(=O)NS(=O)(=O)C5(C)CC5)CC4C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N3C2)c2ccc(OC)c(Br)c2n1
• InChI: InChI=1S/C41H56BrN5O10S/c1-7-55-33-20-32(27-15-16-31(54-6)34(42)35(27)45-33)56-26-19-29-30(48)22-43-24-41(37(50)46-58(52,53)40(5)17-18-40)21-25(41)13-11-9-8-10-12-14-28(36(49)47(29)23-26)44-38(51)57-39(2,3)4/h11,13,15-16,20,25-26,28-29,43H,7-10,12,14,17-19,21-24H2,1-6H3,(H,44,51)(H,46,50)
• InChIKey: XMBFKGOKNQLLSX-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.89
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[20-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-6-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,17-dioxo-4,18-diazatricyclo[16.3.0.06,8]henicos-9-en-16-yl]carbamate?

The IUPAC name of tert-butyl N-[20-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-6-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,17-dioxo-4,18-diazatricyclo[16.3.0.06,8]henicos-9-en-16-yl]carbamate (CID 123594312) is tert-butyl N-[20-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-6-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,17-dioxo-4,18-diazatricyclo[16.3.0.06,8]henicos-9-en-16-yl]carbamate.

What is the SMILES notation for tert-butyl N-[20-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-6-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,17-dioxo-4,18-diazatricyclo[16.3.0.06,8]henicos-9-en-16-yl]carbamate?

The canonical SMILES for tert-butyl N-[20-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-6-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,17-dioxo-4,18-diazatricyclo[16.3.0.06,8]henicos-9-en-16-yl]carbamate is CCOc1cc(OC2CC3C(=O)CNCC4(C(=O)NS(=O)(=O)C5(C)CC5)CC4C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N3C2)c2ccc(OC)c(Br)c2n1.

What is the InChIKey of tert-butyl N-[20-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-6-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,17-dioxo-4,18-diazatricyclo[16.3.0.06,8]henicos-9-en-16-yl]carbamate?

The InChIKey is XMBFKGOKNQLLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56BrN5O10S/c1-7-55-33-20-32(27-15-16-31(54-6)34(42)35(27)45-33)56-26-19-29-30(48)22-43-24-41(37(50)46-58(52,53)40(5)17-18-40)21-25(41)13-11-9-8-10-12-14-28(36(49)47(29)23-26)44-38(51)57-39(2,3)4/h11,13,15-16,20,25-26,28-29,43H,7-10,12,14,17-19,21-24H2,1-6H3,(H,44,51)(H,46,50).

What are the key properties of tert-butyl N-[20-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-6-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,17-dioxo-4,18-diazatricyclo[16.3.0.06,8]henicos-9-en-16-yl]carbamate?

tert-butyl N-[20-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-6-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,17-dioxo-4,18-diazatricyclo[16.3.0.06,8]henicos-9-en-16-yl]carbamate has a molecular weight of 890.89 g/mol, XLogP of 5.33, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[20-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-6-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,17-dioxo-4,18-diazatricyclo[16.3.0.06,8]henicos-9-en-16-yl]carbamate is sourced from PubChem (CID 123594312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).