tert-butyl N-[(1S,4R,6S,7Z,13R,14S,18R)-18-[3-(dimethylamino)-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

C41H58N6O9S — CID 86683201

About tert-butyl N-[(1S,4R,6S,7Z,13R,14S,18R)-18-[3-(dimethylamino)-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-[(1S,4R,6S,7Z,13R,14S,18R)-18-[3-(dimethylamino)-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 86683201) has the molecular formula C41H58N6O9S and a molecular weight of 811.01 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,13R,14S,18R)-18-[3-(dimethylamino)-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-[(1S,4R,6S,7Z,13R,14S,18R)-18-[3-(dimethylamino)-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: 86683201
• Molecular Formula: C41H58N6O9S
• Molecular Weight: 811.01 g/mol
• Exact Mass: 810.40
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,13R,14S,18R)-18-[3-(dimethylamino)-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: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCC(C)C[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(N(C)C)cc2c1
• InChI: InChI=1S/C41H58N6O9S/c1-24-12-10-11-13-27-22-41(27,37(50)45-57(52,53)40(6)16-17-40)44-34(48)31-21-29(23-47(31)36(49)33(25(2)18-24)43-38(51)56-39(3,4)5)55-35-30-15-14-28(54-9)19-26(30)20-32(42-35)46(7)8/h11,13-15,19-20,24-25,27,29,31,33H,10,12,16-18,21-23H2,1-9H3,(H,43,51)(H,44,48)(H,45,50)/b13-11-/t24?,25-,27-,29-,31+,33+,41-/m1/s1
• InChIKey: BHTJTJXTVROGTG-BEQNSROQSA-N
• XLogP: 4.44
• TPSA: 185.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.01
LogP ≤ 5	4.44
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,13R,14S,18R)-18-[3-(dimethylamino)-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-[(1S,4R,6S,7Z,13R,14S,18R)-18-[3-(dimethylamino)-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 86683201) is tert-butyl N-[(1S,4R,6S,7Z,13R,14S,18R)-18-[3-(dimethylamino)-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-[(1S,4R,6S,7Z,13R,14S,18R)-18-[3-(dimethylamino)-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-[(1S,4R,6S,7Z,13R,14S,18R)-18-[3-(dimethylamino)-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 COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCC(C)C[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(N(C)C)cc2c1.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,13R,14S,18R)-18-[3-(dimethylamino)-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 BHTJTJXTVROGTG-BEQNSROQSA-N. The full InChI is InChI=1S/C41H58N6O9S/c1-24-12-10-11-13-27-22-41(27,37(50)45-57(52,53)40(6)16-17-40)44-34(48)31-21-29(23-47(31)36(49)33(25(2)18-24)43-38(51)56-39(3,4)5)55-35-30-15-14-28(54-9)19-26(30)20-32(42-35)46(7)8/h11,13-15,19-20,24-25,27,29,31,33H,10,12,16-18,21-23H2,1-9H3,(H,43,51)(H,44,48)(H,45,50)/b13-11-/t24?,25-,27-,29-,31+,33+,41-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,13R,14S,18R)-18-[3-(dimethylamino)-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-[(1S,4R,6S,7Z,13R,14S,18R)-18-[3-(dimethylamino)-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 811.01 g/mol, XLogP of 4.44, 8 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,13R,14S,18R)-18-[3-(dimethylamino)-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 86683201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).