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

C42H60N6O9S — CID 118430292

About tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-13-ethyl-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-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-13-ethyl-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 118430292) has the molecular formula C42H60N6O9S and a molecular weight of 825.04 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-13-ethyl-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-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-13-ethyl-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: 118430292
• Molecular Formula: C42H60N6O9S
• Molecular Weight: 825.04 g/mol
• Exact Mass: 824.41
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3ncc(OC)c4cc(N(C)C)ccc34)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C42H60N6O9S/c1-10-26-19-25(2)13-11-12-14-27-22-42(27,38(51)46-58(53,54)41(6)17-18-41)45-35(49)32-21-29(24-48(32)37(50)34(26)44-39(52)57-40(3,4)5)56-36-30-16-15-28(47(7)8)20-31(30)33(55-9)23-43-36/h12,14-16,20,23,25-27,29,32,34H,10-11,13,17-19,21-22,24H2,1-9H3,(H,44,52)(H,45,49)(H,46,51)/b14-12-/t25-,26-,27-,29-,32+,34+,42-/m1/s1
• InChIKey: PEJUCKSFHDPYDS-ZHVWKOIASA-N
• XLogP: 4.83
• TPSA: 185.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.04
LogP ≤ 5	4.83
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-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-13-ethyl-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-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 118430292) is tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-13-ethyl-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-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-13-ethyl-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-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3ncc(OC)c4cc(N(C)C)ccc34)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-13-ethyl-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 PEJUCKSFHDPYDS-ZHVWKOIASA-N. The full InChI is InChI=1S/C42H60N6O9S/c1-10-26-19-25(2)13-11-12-14-27-22-42(27,38(51)46-58(53,54)41(6)17-18-41)45-35(49)32-21-29(24-48(32)37(50)34(26)44-39(52)57-40(3,4)5)56-36-30-16-15-28(47(7)8)20-31(30)33(55-9)23-43-36/h12,14-16,20,23,25-27,29,32,34H,10-11,13,17-19,21-22,24H2,1-9H3,(H,44,52)(H,45,49)(H,46,51)/b14-12-/t25-,26-,27-,29-,32+,34+,42-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-13-ethyl-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-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-13-ethyl-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 825.04 g/mol, XLogP of 4.83, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-13-ethyl-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 118430292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).