[(1S,4R,6R,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[4-(trideuteriomethoxy)isoquinolin-1-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamic acid

C35H47N5O9S — CID 89157501

About [(1S,4R,6R,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[4-(trideuteriomethoxy)isoquinolin-1-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamic acid

[(1S,4R,6R,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[4-(trideuteriomethoxy)isoquinolin-1-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamic acid (PubChem CID 89157501) has the molecular formula C35H47N5O9S and a molecular weight of 716.87 g/mol. Its IUPAC name is [(1S,4R,6R,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[4-(trideuteriomethoxy)isoquinolin-1-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamic acid.

Molecular Properties

• Compound Name: [(1S,4R,6R,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[4-(trideuteriomethoxy)isoquinolin-1-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamic acid
• PubChem CID: 89157501
• Molecular Formula: C35H47N5O9S
• Molecular Weight: 716.87 g/mol
• Exact Mass: 716.33
• IUPAC Name: [(1S,4R,6R,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[4-(trideuteriomethoxy)isoquinolin-1-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamic acid
• SMILES: [2H]C([2H])([2H])Oc1cnc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4CCCC[C@H](C)C[C@@H](C)[C@H](NC(=O)O)C(=O)N3C2)c2ccccc12
• InChI: InChI=1S/C35H47N5O9S/c1-20-9-5-6-10-22-17-35(22,32(43)39-50(46,47)34(3)13-14-34)38-29(41)26-16-23(19-40(26)31(42)28(21(2)15-20)37-33(44)45)49-30-25-12-8-7-11-24(25)27(48-4)18-36-30/h7-8,11-12,18,20-23,26,28,37H,5-6,9-10,13-17,19H2,1-4H3,(H,38,41)(H,39,43)(H,44,45)/t20-,21+,22+,23+,26-,28-,35+/m0/s1/i4D3
• InChIKey: NJWQPSYMRVWTQO-RNGJICNVSA-N
• XLogP: 3.34
• TPSA: 193.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.87
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6R,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[4-(trideuteriomethoxy)isoquinolin-1-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamic acid?

The IUPAC name of [(1S,4R,6R,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[4-(trideuteriomethoxy)isoquinolin-1-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamic acid (CID 89157501) is [(1S,4R,6R,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[4-(trideuteriomethoxy)isoquinolin-1-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamic acid.

What is the SMILES notation for [(1S,4R,6R,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[4-(trideuteriomethoxy)isoquinolin-1-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamic acid?

The canonical SMILES for [(1S,4R,6R,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[4-(trideuteriomethoxy)isoquinolin-1-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamic acid is [2H]C([2H])([2H])Oc1cnc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4CCCC[C@H](C)C[C@@H](C)[C@H](NC(=O)O)C(=O)N3C2)c2ccccc12.

What is the InChIKey of [(1S,4R,6R,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[4-(trideuteriomethoxy)isoquinolin-1-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamic acid?

The InChIKey is NJWQPSYMRVWTQO-RNGJICNVSA-N. The full InChI is InChI=1S/C35H47N5O9S/c1-20-9-5-6-10-22-17-35(22,32(43)39-50(46,47)34(3)13-14-34)38-29(41)26-16-23(19-40(26)31(42)28(21(2)15-20)37-33(44)45)49-30-25-12-8-7-11-24(25)27(48-4)18-36-30/h7-8,11-12,18,20-23,26,28,37H,5-6,9-10,13-17,19H2,1-4H3,(H,38,41)(H,39,43)(H,44,45)/t20-,21+,22+,23+,26-,28-,35+/m0/s1/i4D3.

What are the key properties of [(1S,4R,6R,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[4-(trideuteriomethoxy)isoquinolin-1-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamic acid?

[(1S,4R,6R,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[4-(trideuteriomethoxy)isoquinolin-1-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamic acid has a molecular weight of 716.87 g/mol, XLogP of 3.34, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6R,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[4-(trideuteriomethoxy)isoquinolin-1-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamic acid is sourced from PubChem (CID 89157501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).