(6aS)-3-[3-[[(6aS)-2-methoxy-8-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-[(2E,4Z)-6-methylideneocta-2,4-dien-3-yl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C46H50N4O6 — CID 130452166

About (6aS)-3-[3-[[(6aS)-2-methoxy-8-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-[(2E,4Z)-6-methylideneocta-2,4-dien-3-yl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[3-[[(6aS)-2-methoxy-8-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-[(2E,4Z)-6-methylideneocta-2,4-dien-3-yl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 130452166) has the molecular formula C46H50N4O6 and a molecular weight of 754.93 g/mol. Its IUPAC name is (6aS)-3-[3-[[(6aS)-2-methoxy-8-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-[(2E,4Z)-6-methylideneocta-2,4-dien-3-yl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-3-[3-[[(6aS)-2-methoxy-8-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-[(2E,4Z)-6-methylideneocta-2,4-dien-3-yl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 130452166
• Molecular Formula: C46H50N4O6
• Molecular Weight: 754.93 g/mol
• Exact Mass: 754.37
• IUPAC Name: (6aS)-3-[3-[[(6aS)-2-methoxy-8-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-[(2E,4Z)-6-methylideneocta-2,4-dien-3-yl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: C=C/C(=C\C=C(C)C)C1=CN2C(=O)c3cc(OC)c(OCCCOc4cc5c(cc4OC)C(=O)N4C=C(C(/C=C\C(=C)CC)=C/C)C[C@H]4C=N5)cc3N=C[C@@H]2C1
• InChI: InChI=1S/C46H50N4O6/c1-9-30(6)14-16-32(11-3)34-20-36-26-48-40-24-44(42(54-8)22-38(40)46(52)50(36)28-34)56-18-12-17-55-43-23-39-37(21-41(43)53-7)45(51)49-27-33(19-35(49)25-47-39)31(10-2)15-13-29(4)5/h10-11,13-16,21-28,35-36H,2,6,9,12,17-20H2,1,3-5,7-8H3/b16-14-,31-15+,32-11+/t35-,36-/m0/s1
• InChIKey: CEZCXRHUCZLHOW-LCBYRPPTSA-N
• XLogP: 9.73
• TPSA: 102.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.93
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[3-[[(6aS)-2-methoxy-8-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-[(2E,4Z)-6-methylideneocta-2,4-dien-3-yl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS)-3-[3-[[(6aS)-2-methoxy-8-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-[(2E,4Z)-6-methylideneocta-2,4-dien-3-yl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 130452166) is (6aS)-3-[3-[[(6aS)-2-methoxy-8-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-[(2E,4Z)-6-methylideneocta-2,4-dien-3-yl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for (6aS)-3-[3-[[(6aS)-2-methoxy-8-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-[(2E,4Z)-6-methylideneocta-2,4-dien-3-yl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for (6aS)-3-[3-[[(6aS)-2-methoxy-8-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-[(2E,4Z)-6-methylideneocta-2,4-dien-3-yl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is C=C/C(=C\C=C(C)C)C1=CN2C(=O)c3cc(OC)c(OCCCOc4cc5c(cc4OC)C(=O)N4C=C(C(/C=C\C(=C)CC)=C/C)C[C@H]4C=N5)cc3N=C[C@@H]2C1.

What is the InChIKey of (6aS)-3-[3-[[(6aS)-2-methoxy-8-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-[(2E,4Z)-6-methylideneocta-2,4-dien-3-yl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is CEZCXRHUCZLHOW-LCBYRPPTSA-N. The full InChI is InChI=1S/C46H50N4O6/c1-9-30(6)14-16-32(11-3)34-20-36-26-48-40-24-44(42(54-8)22-38(40)46(52)50(36)28-34)56-18-12-17-55-43-23-39-37(21-41(43)53-7)45(51)49-27-33(19-35(49)25-47-39)31(10-2)15-13-29(4)5/h10-11,13-16,21-28,35-36H,2,6,9,12,17-20H2,1,3-5,7-8H3/b16-14-,31-15+,32-11+/t35-,36-/m0/s1.

What are the key properties of (6aS)-3-[3-[[(6aS)-2-methoxy-8-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-[(2E,4Z)-6-methylideneocta-2,4-dien-3-yl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

(6aS)-3-[3-[[(6aS)-2-methoxy-8-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-[(2E,4Z)-6-methylideneocta-2,4-dien-3-yl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 754.93 g/mol, XLogP of 9.73, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[3-[[(6aS)-2-methoxy-8-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-[(2E,4Z)-6-methylideneocta-2,4-dien-3-yl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 130452166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).