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

C52H54N4O8S — CID 161221635

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

(12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-(2-methoxyethoxy)ethoxy-(2-methyl-2-sulfanylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 161221635) has the molecular formula C52H54N4O8S and a molecular weight of 895.09 g/mol. Its IUPAC name is (12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-(2-methoxyethoxy)ethoxy-(2-methyl-2-sulfanylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: (12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-(2-methoxyethoxy)ethoxy-(2-methyl-2-sulfanylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
• PubChem CID: 161221635
• Molecular Formula: C52H54N4O8S
• Molecular Weight: 895.09 g/mol
• Exact Mass: 894.37
• IUPAC Name: (12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-(2-methoxyethoxy)ethoxy-(2-methyl-2-sulfanylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
• SMILES: COCCOCCON(CC(C)(C)S)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1
• InChI: InChI=1S/C52H54N4O8S/c1-33-20-42-36(14-15-39-24-37-10-6-8-12-45(37)55(39)50(42)57)26-47(33)62-30-34-21-35(23-40(22-34)54(32-52(2,3)65)64-19-18-61-17-16-59-4)31-63-49-28-44-43(27-48(49)60-5)51(58)56-41(29-53-44)25-38-11-7-9-13-46(38)56/h6-15,20-23,26-29,39,41,65H,16-19,24-25,30-32H2,1-5H3/t39-,41+/m1/s1
• InChIKey: WJILFIACAOJQHK-CDRXVHRCSA-N
• XLogP: 9.16
• TPSA: 111.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.09
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-(2-methoxyethoxy)ethoxy-(2-methyl-2-sulfanylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (CID 161221635) is (12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-(2-methoxyethoxy)ethoxy-(2-methyl-2-sulfanylpropyl)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-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-(2-methoxyethoxy)ethoxy-(2-methyl-2-sulfanylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The canonical SMILES for (12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-(2-methoxyethoxy)ethoxy-(2-methyl-2-sulfanylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is COCCOCCON(CC(C)(C)S)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.

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

The InChIKey is WJILFIACAOJQHK-CDRXVHRCSA-N. The full InChI is InChI=1S/C52H54N4O8S/c1-33-20-42-36(14-15-39-24-37-10-6-8-12-45(37)55(39)50(42)57)26-47(33)62-30-34-21-35(23-40(22-34)54(32-52(2,3)65)64-19-18-61-17-16-59-4)31-63-49-28-44-43(27-48(49)60-5)51(58)56-41(29-53-44)25-38-11-7-9-13-46(38)56/h6-15,20-23,26-29,39,41,65H,16-19,24-25,30-32H2,1-5H3/t39-,41+/m1/s1.

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

(12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-(2-methoxyethoxy)ethoxy-(2-methyl-2-sulfanylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 895.09 g/mol, XLogP of 9.16, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-(2-methoxyethoxy)ethoxy-(2-methyl-2-sulfanylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 161221635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).