(8S,10R)-5-[(1R,2S)-2-ethenyl-1-isocyanatocyclopropyl]-10-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,2-dioxo-2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-4,7,13,21-tetrone

C44H46N6O9S — CID 131739824

About (8S,10R)-5-[(1R,2S)-2-ethenyl-1-isocyanatocyclopropyl]-10-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,2-dioxo-2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-4,7,13,21-tetrone

(8S,10R)-5-[(1R,2S)-2-ethenyl-1-isocyanatocyclopropyl]-10-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,2-dioxo-2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-4,7,13,21-tetrone (PubChem CID 131739824) has the molecular formula C44H46N6O9S and a molecular weight of 834.95 g/mol. Its IUPAC name is (8S,10R)-5-[(1R,2S)-2-ethenyl-1-isocyanatocyclopropyl]-10-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,2-dioxo-2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-4,7,13,21-tetrone.

Molecular Properties

• Compound Name: (8S,10R)-5-[(1R,2S)-2-ethenyl-1-isocyanatocyclopropyl]-10-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,2-dioxo-2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-4,7,13,21-tetrone
• PubChem CID: 131739824
• Molecular Formula: C44H46N6O9S
• Molecular Weight: 834.95 g/mol
• Exact Mass: 834.30
• IUPAC Name: (8S,10R)-5-[(1R,2S)-2-ethenyl-1-isocyanatocyclopropyl]-10-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,2-dioxo-2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-4,7,13,21-tetrone
• SMILES: C=C[C@@H]1C[C@]1(N=C=O)C1NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccccc4)nc4cc(OC)ccc34)CN2C(=O)CCCCCCCC(=O)Nc2ccccc2S(=O)(=O)NC1=O
• InChI: InChI=1S/C44H46N6O9S/c1-3-29-25-44(29,45-27-51)41-43(55)49-60(56,57)38-17-13-12-16-33(38)47-39(52)18-10-5-4-6-11-19-40(53)50-26-31(23-36(50)42(54)48-41)59-37-24-34(28-14-8-7-9-15-28)46-35-22-30(58-2)20-21-32(35)37/h3,7-9,12-17,20-22,24,29,31,36,41H,1,4-6,10-11,18-19,23,25-26H2,2H3,(H,47,52)(H,48,54)(H,49,55)/t29-,31-,36+,41?,44-/m1/s1
• InChIKey: JICXWDZYLVYURC-MXPBKUFASA-N
• XLogP: 5.21
• TPSA: 202.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.95
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,10R)-5-[(1R,2S)-2-ethenyl-1-isocyanatocyclopropyl]-10-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,2-dioxo-2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-4,7,13,21-tetrone?

The IUPAC name of (8S,10R)-5-[(1R,2S)-2-ethenyl-1-isocyanatocyclopropyl]-10-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,2-dioxo-2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-4,7,13,21-tetrone (CID 131739824) is (8S,10R)-5-[(1R,2S)-2-ethenyl-1-isocyanatocyclopropyl]-10-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,2-dioxo-2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-4,7,13,21-tetrone.

What is the SMILES notation for (8S,10R)-5-[(1R,2S)-2-ethenyl-1-isocyanatocyclopropyl]-10-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,2-dioxo-2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-4,7,13,21-tetrone?

The canonical SMILES for (8S,10R)-5-[(1R,2S)-2-ethenyl-1-isocyanatocyclopropyl]-10-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,2-dioxo-2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-4,7,13,21-tetrone is C=C[C@@H]1C[C@]1(N=C=O)C1NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccccc4)nc4cc(OC)ccc34)CN2C(=O)CCCCCCCC(=O)Nc2ccccc2S(=O)(=O)NC1=O.

What is the InChIKey of (8S,10R)-5-[(1R,2S)-2-ethenyl-1-isocyanatocyclopropyl]-10-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,2-dioxo-2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-4,7,13,21-tetrone?

The InChIKey is JICXWDZYLVYURC-MXPBKUFASA-N. The full InChI is InChI=1S/C44H46N6O9S/c1-3-29-25-44(29,45-27-51)41-43(55)49-60(56,57)38-17-13-12-16-33(38)47-39(52)18-10-5-4-6-11-19-40(53)50-26-31(23-36(50)42(54)48-41)59-37-24-34(28-14-8-7-9-15-28)46-35-22-30(58-2)20-21-32(35)37/h3,7-9,12-17,20-22,24,29,31,36,41H,1,4-6,10-11,18-19,23,25-26H2,2H3,(H,47,52)(H,48,54)(H,49,55)/t29-,31-,36+,41?,44-/m1/s1.

What are the key properties of (8S,10R)-5-[(1R,2S)-2-ethenyl-1-isocyanatocyclopropyl]-10-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,2-dioxo-2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-4,7,13,21-tetrone?

(8S,10R)-5-[(1R,2S)-2-ethenyl-1-isocyanatocyclopropyl]-10-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,2-dioxo-2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-4,7,13,21-tetrone has a molecular weight of 834.95 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,10R)-5-[(1R,2S)-2-ethenyl-1-isocyanatocyclopropyl]-10-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,2-dioxo-2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-4,7,13,21-tetrone is sourced from PubChem (CID 131739824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).