8-(4-aminophenyl)-2-methoxy-3-[3-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C46H47N7O6 — CID 123424221

About 8-(4-aminophenyl)-2-methoxy-3-[3-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

8-(4-aminophenyl)-2-methoxy-3-[3-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 123424221) has the molecular formula C46H47N7O6 and a molecular weight of 793.92 g/mol. Its IUPAC name is 8-(4-aminophenyl)-2-methoxy-3-[3-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: 8-(4-aminophenyl)-2-methoxy-3-[3-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 123424221
• Molecular Formula: C46H47N7O6
• Molecular Weight: 793.92 g/mol
• Exact Mass: 793.36
• IUPAC Name: 8-(4-aminophenyl)-2-methoxy-3-[3-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4ccc(N5CCN(C)CC5)cc4)CC1C=N3)N=CC1CC(c3ccc(N)cc3)=CN1C2=O
• InChI: InChI=1S/C46H47N7O6/c1-50-13-15-51(16-14-50)34-11-7-30(8-12-34)32-20-36-26-49-40-24-44(42(57-3)22-38(40)46(55)53(36)28-32)59-18-4-17-58-43-23-39-37(21-41(43)56-2)45(54)52-27-31(19-35(52)25-48-39)29-5-9-33(47)10-6-29/h5-12,21-28,35-36H,4,13-20,47H2,1-3H3
• InChIKey: DUINNYBEAWAIMI-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 134.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.92
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(4-aminophenyl)-2-methoxy-3-[3-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of 8-(4-aminophenyl)-2-methoxy-3-[3-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 123424221) is 8-(4-aminophenyl)-2-methoxy-3-[3-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for 8-(4-aminophenyl)-2-methoxy-3-[3-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for 8-(4-aminophenyl)-2-methoxy-3-[3-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4ccc(N5CCN(C)CC5)cc4)CC1C=N3)N=CC1CC(c3ccc(N)cc3)=CN1C2=O.

What is the InChIKey of 8-(4-aminophenyl)-2-methoxy-3-[3-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is DUINNYBEAWAIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47N7O6/c1-50-13-15-51(16-14-50)34-11-7-30(8-12-34)32-20-36-26-49-40-24-44(42(57-3)22-38(40)46(55)53(36)28-32)59-18-4-17-58-43-23-39-37(21-41(43)56-2)45(54)52-27-31(19-35(52)25-48-39)29-5-9-33(47)10-6-29/h5-12,21-28,35-36H,4,13-20,47H2,1-3H3.

What are the key properties of 8-(4-aminophenyl)-2-methoxy-3-[3-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

8-(4-aminophenyl)-2-methoxy-3-[3-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 793.92 g/mol, XLogP of 6.83, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-aminophenyl)-2-methoxy-3-[3-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 123424221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).