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

C53H57N5O9S2 — CID 118650672

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

(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[(2S)-2-methylsulfinothioylpropyl]amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 118650672) has the molecular formula C53H57N5O9S2 and a molecular weight of 972.20 g/mol. Its IUPAC name is (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[(2S)-2-methylsulfinothioylpropyl]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-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[(2S)-2-methylsulfinothioylpropyl]amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
• PubChem CID: 118650672
• Molecular Formula: C53H57N5O9S2
• Molecular Weight: 972.20 g/mol
• Exact Mass: 971.36
• IUPAC Name: (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[(2S)-2-methylsulfinothioylpropyl]amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
• SMILES: COCCOCCOCCN(C[C@H](C)S(C)=S)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1
• InChI: InChI=1S/C53H57N5O9S2/c1-34(69(5)68)31-56(14-15-64-18-19-65-17-16-61-2)39-21-35(32-66-50-27-44-42(25-48(50)62-3)52(59)57-40(29-54-44)23-37-10-6-8-12-46(37)57)20-36(22-39)33-67-51-28-45-43(26-49(51)63-4)53(60)58-41(30-55-45)24-38-11-7-9-13-47(38)58/h6-13,20-22,25-30,34,40-41H,14-19,23-24,31-33H2,1-5H3/t34-,40-,41-,69?/m0/s1
• InChIKey: NGOONESDOBPSLX-CTDLMFMZSA-N
• XLogP: 8.02
• TPSA: 133.19 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.20
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[(2S)-2-methylsulfinothioylpropyl]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-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[(2S)-2-methylsulfinothioylpropyl]amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (CID 118650672) is (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[(2S)-2-methylsulfinothioylpropyl]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-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[(2S)-2-methylsulfinothioylpropyl]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-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[(2S)-2-methylsulfinothioylpropyl]amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is COCCOCCOCCN(C[C@H](C)S(C)=S)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.

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

The InChIKey is NGOONESDOBPSLX-CTDLMFMZSA-N. The full InChI is InChI=1S/C53H57N5O9S2/c1-34(69(5)68)31-56(14-15-64-18-19-65-17-16-61-2)39-21-35(32-66-50-27-44-42(25-48(50)62-3)52(59)57-40(29-54-44)23-37-10-6-8-12-46(37)57)20-36(22-39)33-67-51-28-45-43(26-49(51)63-4)53(60)58-41(30-55-45)24-38-11-7-9-13-47(38)58/h6-13,20-22,25-30,34,40-41H,14-19,23-24,31-33H2,1-5H3/t34-,40-,41-,69?/m0/s1.

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

(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[(2S)-2-methylsulfinothioylpropyl]amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 972.20 g/mol, XLogP of 8.02, 21 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[(2S)-2-methylsulfinothioylpropyl]amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 118650672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).