tert-butyl N-[18-(3-ethoxy-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C41H57N5O10S — CID 123561438

About tert-butyl N-[18-(3-ethoxy-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[18-(3-ethoxy-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 123561438) has the molecular formula C41H57N5O10S and a molecular weight of 812.00 g/mol. Its IUPAC name is tert-butyl N-[18-(3-ethoxy-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[18-(3-ethoxy-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 123561438
• Molecular Formula: C41H57N5O10S
• Molecular Weight: 812.00 g/mol
• Exact Mass: 811.38
• IUPAC Name: tert-butyl N-[18-(3-ethoxy-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CCOc1cc2cc(OC)ccc2c(OC2CC3C(=O)NC4(C(=O)NS(=O)(=O)C5(C)CC5)CC4C=CCCC(C)CC(C)C(NC(=O)OC(C)(C)C)C(=O)N3C2)n1
• InChI: InChI=1S/C41H57N5O10S/c1-9-54-32-20-26-19-28(53-8)14-15-30(26)35(42-32)55-29-21-31-34(47)44-41(37(49)45-57(51,52)40(7)16-17-40)22-27(41)13-11-10-12-24(2)18-25(3)33(36(48)46(31)23-29)43-38(50)56-39(4,5)6/h11,13-15,19-20,24-25,27,29,31,33H,9-10,12,16-18,21-23H2,1-8H3,(H,43,50)(H,44,47)(H,45,49)
• InChIKey: BIWQOGIYIGZVQF-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.00
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[18-(3-ethoxy-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[18-(3-ethoxy-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 123561438) is tert-butyl N-[18-(3-ethoxy-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[18-(3-ethoxy-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[18-(3-ethoxy-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CCOc1cc2cc(OC)ccc2c(OC2CC3C(=O)NC4(C(=O)NS(=O)(=O)C5(C)CC5)CC4C=CCCC(C)CC(C)C(NC(=O)OC(C)(C)C)C(=O)N3C2)n1.

What is the InChIKey of tert-butyl N-[18-(3-ethoxy-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is BIWQOGIYIGZVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H57N5O10S/c1-9-54-32-20-26-19-28(53-8)14-15-30(26)35(42-32)55-29-21-31-34(47)44-41(37(49)45-57(51,52)40(7)16-17-40)22-27(41)13-11-10-12-24(2)18-25(3)33(36(48)46(31)23-29)43-38(50)56-39(4,5)6/h11,13-15,19-20,24-25,27,29,31,33H,9-10,12,16-18,21-23H2,1-8H3,(H,43,50)(H,44,47)(H,45,49).

What are the key properties of tert-butyl N-[18-(3-ethoxy-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[18-(3-ethoxy-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 812.00 g/mol, XLogP of 4.77, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[18-(3-ethoxy-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 123561438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).