(12aS)-9-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]propoxy]-3-(3,3-dimethylbutylsulfanylmethyl)-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

C44H46N4O6S — CID 59440134

About (12aS)-9-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]propoxy]-3-(3,3-dimethylbutylsulfanylmethyl)-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]oxy]propoxy]-3-(3,3-dimethylbutylsulfanylmethyl)-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 59440134) has the molecular formula C44H46N4O6S and a molecular weight of 758.94 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]oxy]propoxy]-3-(3,3-dimethylbutylsulfanylmethyl)-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]oxy]propoxy]-3-(3,3-dimethylbutylsulfanylmethyl)-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
• PubChem CID: 59440134
• Molecular Formula: C44H46N4O6S
• Molecular Weight: 758.94 g/mol
• Exact Mass: 758.31
• IUPAC Name: (12aS)-9-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]propoxy]-3-(3,3-dimethylbutylsulfanylmethyl)-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
• SMILES: COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1c4cc(CSCCC(C)(C)C)ccc4C[C@H]1C=N3)N=C[C@@H]1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C44H46N4O6S/c1-44(2,3)13-16-55-26-27-11-12-29-19-31-25-46-35-23-41(39(52-5)21-33(35)43(50)48(31)37(29)17-27)54-15-8-14-53-40-22-34-32(20-38(40)51-4)42(49)47-30(24-45-34)18-28-9-6-7-10-36(28)47/h6-7,9-12,17,20-25,30-31H,8,13-16,18-19,26H2,1-5H3/t30-,31-/m0/s1
• InChIKey: RPFYFQQEAIWQFL-CONSDPRKSA-N
• XLogP: 8.80
• TPSA: 102.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.94
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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]oxy]propoxy]-3-(3,3-dimethylbutylsulfanylmethyl)-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]oxy]propoxy]-3-(3,3-dimethylbutylsulfanylmethyl)-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (CID 59440134) is (12aS)-9-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]propoxy]-3-(3,3-dimethylbutylsulfanylmethyl)-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]oxy]propoxy]-3-(3,3-dimethylbutylsulfanylmethyl)-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]oxy]propoxy]-3-(3,3-dimethylbutylsulfanylmethyl)-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1c4cc(CSCCC(C)(C)C)ccc4C[C@H]1C=N3)N=C[C@@H]1Cc3ccccc3N1C2=O.

What is the InChIKey of (12aS)-9-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]propoxy]-3-(3,3-dimethylbutylsulfanylmethyl)-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The InChIKey is RPFYFQQEAIWQFL-CONSDPRKSA-N. The full InChI is InChI=1S/C44H46N4O6S/c1-44(2,3)13-16-55-26-27-11-12-29-19-31-25-46-35-23-41(39(52-5)21-33(35)43(50)48(31)37(29)17-27)54-15-8-14-53-40-22-34-32(20-38(40)51-4)42(49)47-30(24-45-34)18-28-9-6-7-10-36(28)47/h6-7,9-12,17,20-25,30-31H,8,13-16,18-19,26H2,1-5H3/t30-,31-/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]oxy]propoxy]-3-(3,3-dimethylbutylsulfanylmethyl)-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]oxy]propoxy]-3-(3,3-dimethylbutylsulfanylmethyl)-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 758.94 g/mol, XLogP of 8.80, 12 rotatable bonds, 0 hydrogen bond donors, and 9 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]oxy]propoxy]-3-(3,3-dimethylbutylsulfanylmethyl)-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 59440134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).