tert-butyl N-[18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C41H55N5O9S — CID 123727007

About tert-butyl N-[18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-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-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-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 123727007) has the molecular formula C41H55N5O9S and a molecular weight of 793.98 g/mol. Its IUPAC name is tert-butyl N-[18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-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-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-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: 123727007
• Molecular Formula: C41H55N5O9S
• Molecular Weight: 793.98 g/mol
• Exact Mass: 793.37
• IUPAC Name: tert-butyl N-[18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-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: CC1CCC=CC2CC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC(Oc3nc4c(c5ccccc35)CCCO4)CN2C(=O)C(NC(=O)OC(C)(C)C)C(C)C1
• InChI: InChI=1S/C41H55N5O9S/c1-24-12-7-8-13-26-22-41(26,37(49)45-56(51,52)40(6)17-18-40)44-33(47)31-21-27(23-46(31)36(48)32(25(2)20-24)42-38(50)55-39(3,4)5)54-35-30-15-10-9-14-28(30)29-16-11-19-53-34(29)43-35/h8-10,13-15,24-27,31-32H,7,11-12,16-23H2,1-6H3,(H,42,50)(H,44,47)(H,45,49)
• InChIKey: CCJDSQGHUSKADI-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	793.98
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-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-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-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 123727007) is tert-butyl N-[18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-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-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-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-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-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 CC1CCC=CC2CC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC(Oc3nc4c(c5ccccc35)CCCO4)CN2C(=O)C(NC(=O)OC(C)(C)C)C(C)C1.

What is the InChIKey of tert-butyl N-[18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-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 CCJDSQGHUSKADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N5O9S/c1-24-12-7-8-13-26-22-41(26,37(49)45-56(51,52)40(6)17-18-40)44-33(47)31-21-27(23-46(31)36(48)32(25(2)20-24)42-38(50)55-39(3,4)5)54-35-30-15-10-9-14-28(30)29-16-11-19-53-34(29)43-35/h8-10,13-15,24-27,31-32H,7,11-12,16-23H2,1-6H3,(H,42,50)(H,44,47)(H,45,49).

What are the key properties of tert-butyl N-[18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-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-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-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 793.98 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-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 123727007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).