3-[3-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

C31H32N4O8 — CID 89082279

About 3-[3-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

3-[3-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 89082279) has the molecular formula C31H32N4O8 and a molecular weight of 588.62 g/mol. Its IUPAC name is 3-[3-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

• Compound Name: 3-[3-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
• PubChem CID: 89082279
• Molecular Formula: C31H32N4O8
• Molecular Weight: 588.62 g/mol
• Exact Mass: 588.22
• IUPAC Name: 3-[3-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
• SMILES: C=C1CC2C(=O)Nc3cc(OCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(=O)N5)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C31H32N4O8/c1-16-8-22-28(36)32-20-12-26(24(40-3)10-18(20)30(38)34(22)14-16)42-6-5-7-43-27-13-21-19(11-25(27)41-4)31(39)35-15-17(2)9-23(35)29(37)33-21/h10-13,22-23H,1-2,5-9,14-15H2,3-4H3,(H,32,36)(H,33,37)/t22-,23?/m0/s1
• InChIKey: OECLPMNVJYLQFN-NQCNTLBGSA-N
• XLogP: 3.00
• TPSA: 135.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.62
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?

The IUPAC name of 3-[3-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 89082279) is 3-[3-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

What is the SMILES notation for 3-[3-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?

The canonical SMILES for 3-[3-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is C=C1CC2C(=O)Nc3cc(OCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(=O)N5)c(OC)cc3C(=O)N2C1.

What is the InChIKey of 3-[3-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?

The InChIKey is OECLPMNVJYLQFN-NQCNTLBGSA-N. The full InChI is InChI=1S/C31H32N4O8/c1-16-8-22-28(36)32-20-12-26(24(40-3)10-18(20)30(38)34(22)14-16)42-6-5-7-43-27-13-21-19(11-25(27)41-4)31(39)35-15-17(2)9-23(35)29(37)33-21/h10-13,22-23H,1-2,5-9,14-15H2,3-4H3,(H,32,36)(H,33,37)/t22-,23?/m0/s1.

What are the key properties of 3-[3-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?

3-[3-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 588.62 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 89082279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).