2-methoxy-3-[3-[(2-methoxy-8-methylidene-11-oxo-6-propan-2-yloxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methylidene-6-propan-2-yloxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

C37H48N4O8 — CID 11354419

About 2-methoxy-3-[3-[(2-methoxy-8-methylidene-11-oxo-6-propan-2-yloxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methylidene-6-propan-2-yloxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

2-methoxy-3-[3-[(2-methoxy-8-methylidene-11-oxo-6-propan-2-yloxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methylidene-6-propan-2-yloxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 11354419) has the molecular formula C37H48N4O8 and a molecular weight of 676.81 g/mol. Its IUPAC name is 2-methoxy-3-[3-[(2-methoxy-8-methylidene-11-oxo-6-propan-2-yloxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methylidene-6-propan-2-yloxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: 2-methoxy-3-[3-[(2-methoxy-8-methylidene-11-oxo-6-propan-2-yloxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methylidene-6-propan-2-yloxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 11354419
• Molecular Formula: C37H48N4O8
• Molecular Weight: 676.81 g/mol
• Exact Mass: 676.35
• IUPAC Name: 2-methoxy-3-[3-[(2-methoxy-8-methylidene-11-oxo-6-propan-2-yloxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methylidene-6-propan-2-yloxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: C=C1CC2C(OC(C)C)Nc3cc(OCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)CC4C(OC(C)C)N5)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C37H48N4O8/c1-20(2)48-34-28-12-22(5)18-40(28)36(42)24-14-30(44-7)32(16-26(24)38-34)46-10-9-11-47-33-17-27-25(15-31(33)45-8)37(43)41-19-23(6)13-29(41)35(39-27)49-21(3)4/h14-17,20-21,28-29,34-35,38-39H,5-6,9-13,18-19H2,1-4,7-8H3
• InChIKey: LERSXKOSWPUOHP-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 120.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.81
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[3-[(2-methoxy-8-methylidene-11-oxo-6-propan-2-yloxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methylidene-6-propan-2-yloxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of 2-methoxy-3-[3-[(2-methoxy-8-methylidene-11-oxo-6-propan-2-yloxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methylidene-6-propan-2-yloxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 11354419) is 2-methoxy-3-[3-[(2-methoxy-8-methylidene-11-oxo-6-propan-2-yloxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methylidene-6-propan-2-yloxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for 2-methoxy-3-[3-[(2-methoxy-8-methylidene-11-oxo-6-propan-2-yloxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methylidene-6-propan-2-yloxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for 2-methoxy-3-[3-[(2-methoxy-8-methylidene-11-oxo-6-propan-2-yloxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methylidene-6-propan-2-yloxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is C=C1CC2C(OC(C)C)Nc3cc(OCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)CC4C(OC(C)C)N5)c(OC)cc3C(=O)N2C1.

What is the InChIKey of 2-methoxy-3-[3-[(2-methoxy-8-methylidene-11-oxo-6-propan-2-yloxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methylidene-6-propan-2-yloxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is LERSXKOSWPUOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N4O8/c1-20(2)48-34-28-12-22(5)18-40(28)36(42)24-14-30(44-7)32(16-26(24)38-34)46-10-9-11-47-33-17-27-25(15-31(33)45-8)37(43)41-19-23(6)13-29(41)35(39-27)49-21(3)4/h14-17,20-21,28-29,34-35,38-39H,5-6,9-13,18-19H2,1-4,7-8H3.

What are the key properties of 2-methoxy-3-[3-[(2-methoxy-8-methylidene-11-oxo-6-propan-2-yloxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methylidene-6-propan-2-yloxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?

2-methoxy-3-[3-[(2-methoxy-8-methylidene-11-oxo-6-propan-2-yloxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methylidene-6-propan-2-yloxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 676.81 g/mol, XLogP of 5.45, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-3-[3-[(2-methoxy-8-methylidene-11-oxo-6-propan-2-yloxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methylidene-6-propan-2-yloxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 11354419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).