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

C40H55N5O10S — CID 123807853

About tert-butyl N-[18-(4-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-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-(4-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 123807853) has the molecular formula C40H55N5O10S and a molecular weight of 797.97 g/mol. Its IUPAC name is tert-butyl N-[18-(4-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-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-(4-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 123807853
• Molecular Formula: C40H55N5O10S
• Molecular Weight: 797.97 g/mol
• Exact Mass: 797.37
• IUPAC Name: tert-butyl N-[18-(4-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COCC1CC(C)CCC=CC2CC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC(Oc3ncc(OC)c4ccccc34)CN2C(=O)C1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C40H55N5O10S/c1-24-12-8-9-13-26-20-40(26,36(48)44-56(50,51)39(5)16-17-39)43-33(46)30-19-27(54-34-29-15-11-10-14-28(29)31(53-7)21-41-34)22-45(30)35(47)32(25(18-24)23-52-6)42-37(49)55-38(2,3)4/h9-11,13-15,21,24-27,30,32H,8,12,16-20,22-23H2,1-7H3,(H,42,49)(H,43,46)(H,44,48)
• InChIKey: MFZOODRDSXYUEJ-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.97
LogP ≤ 5	4.00
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-(4-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-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-(4-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 123807853) is tert-butyl N-[18-(4-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-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-(4-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-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-(4-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COCC1CC(C)CCC=CC2CC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC(Oc3ncc(OC)c4ccccc34)CN2C(=O)C1NC(=O)OC(C)(C)C.

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

The InChIKey is MFZOODRDSXYUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55N5O10S/c1-24-12-8-9-13-26-20-40(26,36(48)44-56(50,51)39(5)16-17-39)43-33(46)30-19-27(54-34-29-15-11-10-14-28(29)31(53-7)21-41-34)22-45(30)35(47)32(25(18-24)23-52-6)42-37(49)55-38(2,3)4/h9-11,13-15,21,24-27,30,32H,8,12,16-20,22-23H2,1-7H3,(H,42,49)(H,43,46)(H,44,48).

What are the key properties of tert-butyl N-[18-(4-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-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-(4-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-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 797.97 g/mol, XLogP of 4.00, 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-(4-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-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 123807853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).