[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(2-imidazol-1-yl-7-methoxyquinolin-4-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

C39H49N7O9S — CID 129086868

About [(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(2-imidazol-1-yl-7-methoxyquinolin-4-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(2-imidazol-1-yl-7-methoxyquinolin-4-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (PubChem CID 129086868) has the molecular formula C39H49N7O9S and a molecular weight of 791.93 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(2-imidazol-1-yl-7-methoxyquinolin-4-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(2-imidazol-1-yl-7-methoxyquinolin-4-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• PubChem CID: 129086868
• Molecular Formula: C39H49N7O9S
• Molecular Weight: 791.93 g/mol
• Exact Mass: 791.33
• IUPAC Name: [(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(2-imidazol-1-yl-7-methoxyquinolin-4-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• 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](Oc3cc(-n4ccnc4)nc4cc(OC)ccc34)CN2C(=O)[C@H]1NC(=O)O
• InChI: InChI=1S/C39H49N7O9S/c1-5-24-16-23(2)8-6-7-9-25-20-39(25,36(49)44-56(52,53)38(3)12-13-38)43-34(47)30-18-27(21-46(30)35(48)33(24)42-37(50)51)55-31-19-32(45-15-14-40-22-45)41-29-17-26(54-4)10-11-28(29)31/h7,9-11,14-15,17,19,22-25,27,30,33,42H,5-6,8,12-13,16,18,20-21H2,1-4H3,(H,43,47)(H,44,49)(H,50,51)/b9-7-/t23-,24-,25-,27-,30+,33+,39-/m1/s1
• InChIKey: XWZYKIAYAVQGDC-MVPQBDSUSA-N
• XLogP: 3.69
• TPSA: 211.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.93
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	4
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 [(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(2-imidazol-1-yl-7-methoxyquinolin-4-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The IUPAC name of [(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(2-imidazol-1-yl-7-methoxyquinolin-4-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (CID 129086868) is [(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(2-imidazol-1-yl-7-methoxyquinolin-4-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

What is the SMILES notation for [(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(2-imidazol-1-yl-7-methoxyquinolin-4-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The canonical SMILES for [(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(2-imidazol-1-yl-7-methoxyquinolin-4-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid 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](Oc3cc(-n4ccnc4)nc4cc(OC)ccc34)CN2C(=O)[C@H]1NC(=O)O.

What is the InChIKey of [(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(2-imidazol-1-yl-7-methoxyquinolin-4-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The InChIKey is XWZYKIAYAVQGDC-MVPQBDSUSA-N. The full InChI is InChI=1S/C39H49N7O9S/c1-5-24-16-23(2)8-6-7-9-25-20-39(25,36(49)44-56(52,53)38(3)12-13-38)43-34(47)30-18-27(21-46(30)35(48)33(24)42-37(50)51)55-31-19-32(45-15-14-40-22-45)41-29-17-26(54-4)10-11-28(29)31/h7,9-11,14-15,17,19,22-25,27,30,33,42H,5-6,8,12-13,16,18,20-21H2,1-4H3,(H,43,47)(H,44,49)(H,50,51)/b9-7-/t23-,24-,25-,27-,30+,33+,39-/m1/s1.

What are the key properties of [(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(2-imidazol-1-yl-7-methoxyquinolin-4-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(2-imidazol-1-yl-7-methoxyquinolin-4-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid has a molecular weight of 791.93 g/mol, XLogP of 3.69, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(2-imidazol-1-yl-7-methoxyquinolin-4-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is sourced from PubChem (CID 129086868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).