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

C42H40N4O7S — CID 59440140

About (12aS)-9-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]propoxy]-8-methoxy-2-(4-oxopentylsulfanyl)-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]-8-methoxy-2-(4-oxopentylsulfanyl)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 59440140) has the molecular formula C42H40N4O7S and a molecular weight of 744.87 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]-8-methoxy-2-(4-oxopentylsulfanyl)-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]-8-methoxy-2-(4-oxopentylsulfanyl)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
• PubChem CID: 59440140
• Molecular Formula: C42H40N4O7S
• Molecular Weight: 744.87 g/mol
• Exact Mass: 744.26
• IUPAC Name: (12aS)-9-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]propoxy]-8-methoxy-2-(4-oxopentylsulfanyl)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
• SMILES: COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1c4ccc(SCCCC(C)=O)cc4C[C@H]1C=N3)N=C[C@@H]1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C42H40N4O7S/c1-25(47)8-6-15-54-30-11-12-36-27(18-30)17-29-24-44-34-22-40(38(51-3)20-32(34)42(49)46(29)36)53-14-7-13-52-39-21-33-31(19-37(39)50-2)41(48)45-28(23-43-33)16-26-9-4-5-10-35(26)45/h4-5,9-12,18-24,28-29H,6-8,13-17H2,1-3H3/t28-,29-/m0/s1
• InChIKey: RZHXAFLFRDXQOV-VMPREFPWSA-N
• XLogP: 7.59
• TPSA: 119.33 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.87
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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]-8-methoxy-2-(4-oxopentylsulfanyl)-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]-8-methoxy-2-(4-oxopentylsulfanyl)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (CID 59440140) is (12aS)-9-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]propoxy]-8-methoxy-2-(4-oxopentylsulfanyl)-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]-8-methoxy-2-(4-oxopentylsulfanyl)-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]-8-methoxy-2-(4-oxopentylsulfanyl)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1c4ccc(SCCCC(C)=O)cc4C[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]-8-methoxy-2-(4-oxopentylsulfanyl)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The InChIKey is RZHXAFLFRDXQOV-VMPREFPWSA-N. The full InChI is InChI=1S/C42H40N4O7S/c1-25(47)8-6-15-54-30-11-12-36-27(18-30)17-29-24-44-34-22-40(38(51-3)20-32(34)42(49)46(29)36)53-14-7-13-52-39-21-33-31(19-37(39)50-2)41(48)45-28(23-43-33)16-26-9-4-5-10-35(26)45/h4-5,9-12,18-24,28-29H,6-8,13-17H2,1-3H3/t28-,29-/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]-8-methoxy-2-(4-oxopentylsulfanyl)-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]-8-methoxy-2-(4-oxopentylsulfanyl)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 744.87 g/mol, XLogP of 7.59, 13 rotatable bonds, 0 hydrogen bond donors, and 10 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]-8-methoxy-2-(4-oxopentylsulfanyl)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 59440140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).