prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-5-prop-2-enoxycarbonyl-6a,7,9,11-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-6a,7,9,11-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C39H48N4O8 — CID 100969941

About prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-5-prop-2-enoxycarbonyl-6a,7,9,11-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-6a,7,9,11-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-5-prop-2-enoxycarbonyl-6a,7,9,11-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-6a,7,9,11-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 100969941) has the molecular formula C39H48N4O8 and a molecular weight of 700.83 g/mol. Its IUPAC name is prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-5-prop-2-enoxycarbonyl-6a,7,9,11-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-6a,7,9,11-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-5-prop-2-enoxycarbonyl-6a,7,9,11-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-6a,7,9,11-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 100969941
• Molecular Formula: C39H48N4O8
• Molecular Weight: 700.83 g/mol
• Exact Mass: 700.35
• IUPAC Name: prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-5-prop-2-enoxycarbonyl-6a,7,9,11-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-6a,7,9,11-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=CCOC(=O)N1C[C@@H]2CC(=C)CN2Cc2cc(OC)c(OCCCOc3cc4c(cc3OC)CN3CC(=C)C[C@H]3CN4C(=O)OCC=C)cc21
• InChI: InChI=1S/C39H48N4O8/c1-7-10-50-38(44)42-24-30-14-26(3)20-40(30)22-28-16-34(46-5)36(18-32(28)42)48-12-9-13-49-37-19-33-29(17-35(37)47-6)23-41-21-27(4)15-31(41)25-43(33)39(45)51-11-8-2/h7-8,16-19,30-31H,1-4,9-15,20-25H2,5-6H3/t30-,31-/m0/s1
• InChIKey: OAKLHMIQMFAUPQ-CONSDPRKSA-N
• XLogP: 6.10
• TPSA: 102.48 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.83
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-5-prop-2-enoxycarbonyl-6a,7,9,11-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-6a,7,9,11-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-5-prop-2-enoxycarbonyl-6a,7,9,11-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-6a,7,9,11-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 100969941) is prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-5-prop-2-enoxycarbonyl-6a,7,9,11-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-6a,7,9,11-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-5-prop-2-enoxycarbonyl-6a,7,9,11-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-6a,7,9,11-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-5-prop-2-enoxycarbonyl-6a,7,9,11-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-6a,7,9,11-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)N1C[C@@H]2CC(=C)CN2Cc2cc(OC)c(OCCCOc3cc4c(cc3OC)CN3CC(=C)C[C@H]3CN4C(=O)OCC=C)cc21.

What is the InChIKey of prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-5-prop-2-enoxycarbonyl-6a,7,9,11-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-6a,7,9,11-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is OAKLHMIQMFAUPQ-CONSDPRKSA-N. The full InChI is InChI=1S/C39H48N4O8/c1-7-10-50-38(44)42-24-30-14-26(3)20-40(30)22-28-16-34(46-5)36(18-32(28)42)48-12-9-13-49-37-19-33-29(17-35(37)47-6)23-41-21-27(4)15-31(41)25-43(33)39(45)51-11-8-2/h7-8,16-19,30-31H,1-4,9-15,20-25H2,5-6H3/t30-,31-/m0/s1.

What are the key properties of prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-5-prop-2-enoxycarbonyl-6a,7,9,11-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-6a,7,9,11-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-5-prop-2-enoxycarbonyl-6a,7,9,11-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-6a,7,9,11-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 700.83 g/mol, XLogP of 6.10, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-5-prop-2-enoxycarbonyl-6a,7,9,11-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-6a,7,9,11-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 100969941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).