(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-propan-2-ylsulfanylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

C57H66N4O8S — CID 157356361

About (12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-propan-2-ylsulfanylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-propan-2-ylsulfanylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 157356361) has the molecular formula C57H66N4O8S and a molecular weight of 967.24 g/mol. Its IUPAC name is (12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-propan-2-ylsulfanylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: (12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-propan-2-ylsulfanylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
• PubChem CID: 157356361
• Molecular Formula: C57H66N4O8S
• Molecular Weight: 967.24 g/mol
• Exact Mass: 966.46
• IUPAC Name: (12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-propan-2-ylsulfanylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
• SMILES: COCCOCCOCCN(CC(C)(C)SC(C)C)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1
• InChI: InChI=1S/C57H66N4O8S/c1-37(2)70-57(4,5)36-59(18-19-66-22-23-67-21-20-64-6)45-26-39(34-68-52-30-41-16-17-44-28-42-12-8-10-14-50(42)60(44)55(62)47(41)24-38(52)3)25-40(27-45)35-69-54-32-49-48(31-53(54)65-7)56(63)61-46(33-58-49)29-43-13-9-11-15-51(43)61/h8-15,24-27,30-33,37,44,46H,16-23,28-29,34-36H2,1-7H3/t44-,46+/m1/s1
• InChIKey: XXNFBBZYFXQJAC-VMPLJPCKSA-N
• XLogP: 10.37
• TPSA: 111.60 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.24
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-propan-2-ylsulfanylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The IUPAC name of (12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-propan-2-ylsulfanylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (CID 157356361) is (12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-propan-2-ylsulfanylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.

What is the SMILES notation for (12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-propan-2-ylsulfanylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The canonical SMILES for (12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-propan-2-ylsulfanylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is COCCOCCOCCN(CC(C)(C)SC(C)C)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.

What is the InChIKey of (12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-propan-2-ylsulfanylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The InChIKey is XXNFBBZYFXQJAC-VMPLJPCKSA-N. The full InChI is InChI=1S/C57H66N4O8S/c1-37(2)70-57(4,5)36-59(18-19-66-22-23-67-21-20-64-6)45-26-39(34-68-52-30-41-16-17-44-28-42-12-8-10-14-50(42)60(44)55(62)47(41)24-38(52)3)25-40(27-45)35-69-54-32-49-48(31-53(54)65-7)56(63)61-46(33-58-49)29-43-13-9-11-15-51(43)61/h8-15,24-27,30-33,37,44,46H,16-23,28-29,34-36H2,1-7H3/t44-,46+/m1/s1.

What are the key properties of (12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-propan-2-ylsulfanylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-propan-2-ylsulfanylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 967.24 g/mol, XLogP of 10.37, 21 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-propan-2-ylsulfanylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 157356361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).