3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C55H57N5O11 — CID 135229133

About 3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 135229133) has the molecular formula C55H57N5O11 and a molecular weight of 964.08 g/mol. Its IUPAC name is 3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: 3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 135229133
• Molecular Formula: C55H57N5O11
• Molecular Weight: 964.08 g/mol
• Exact Mass: 963.41
• IUPAC Name: 3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: COCCOCCOCCNc1cc(COc2cc3c(cc2OC)C(=O)N2C=C(c4ccc(OC)cc4)CC2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2C=C(c4ccc(OC)cc4)C[C@H]2C=N3)c1
• InChI: InChI=1S/C55H57N5O11/c1-63-16-17-69-19-18-68-15-14-56-41-21-35(33-70-52-27-48-46(25-50(52)66-4)54(61)59-31-39(23-42(59)29-57-48)37-6-10-44(64-2)11-7-37)20-36(22-41)34-71-53-28-49-47(26-51(53)67-5)55(62)60-32-40(24-43(60)30-58-49)38-8-12-45(65-3)13-9-38/h6-13,20-22,25-32,42-43,56H,14-19,23-24,33-34H2,1-5H3/t42-,43?/m0/s1
• InChIKey: DWLBWZZQSUBRRS-ZAGGQVEOSA-N
• XLogP: 8.91
• TPSA: 160.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.08
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of 3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 135229133) is 3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for 3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for 3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COCCOCCOCCNc1cc(COc2cc3c(cc2OC)C(=O)N2C=C(c4ccc(OC)cc4)CC2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2C=C(c4ccc(OC)cc4)C[C@H]2C=N3)c1.

What is the InChIKey of 3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is DWLBWZZQSUBRRS-ZAGGQVEOSA-N. The full InChI is InChI=1S/C55H57N5O11/c1-63-16-17-69-19-18-68-15-14-56-41-21-35(33-70-52-27-48-46(25-50(52)66-4)54(61)59-31-39(23-42(59)29-57-48)37-6-10-44(64-2)11-7-37)20-36(22-41)34-71-53-28-49-47(26-51(53)67-5)55(62)60-32-40(24-43(60)30-58-49)38-8-12-45(65-3)13-9-38/h6-13,20-22,25-32,42-43,56H,14-19,23-24,33-34H2,1-5H3/t42-,43?/m0/s1.

What are the key properties of 3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 964.08 g/mol, XLogP of 8.91, 22 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 135229133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).