3-[5-[[(6aS)-2-methoxy-8-[3-(methylamino)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C49H53N7O6 — CID 134410032

About 3-[5-[[(6aS)-2-methoxy-8-[3-(methylamino)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

3-[5-[[(6aS)-2-methoxy-8-[3-(methylamino)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 134410032) has the molecular formula C49H53N7O6 and a molecular weight of 836.01 g/mol. Its IUPAC name is 3-[5-[[(6aS)-2-methoxy-8-[3-(methylamino)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: 3-[5-[[(6aS)-2-methoxy-8-[3-(methylamino)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 134410032
• Molecular Formula: C49H53N7O6
• Molecular Weight: 836.01 g/mol
• Exact Mass: 835.41
• IUPAC Name: 3-[5-[[(6aS)-2-methoxy-8-[3-(methylamino)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: CNc1cccc(C2=CN3C(=O)c4cc(OC)c(OCCCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(N8CCN(C)CC8)cc7)CC5C=N6)cc4N=C[C@@H]3C2)c1
• InChI: InChI=1S/C49H53N7O6/c1-50-36-10-8-9-33(21-36)35-23-39-29-52-43-27-47(45(60-4)25-41(43)49(58)56(39)31-35)62-20-7-5-6-19-61-46-26-42-40(24-44(46)59-3)48(57)55-30-34(22-38(55)28-51-42)32-11-13-37(14-12-32)54-17-15-53(2)16-18-54/h8-14,21,24-31,38-39,50H,5-7,15-20,22-23H2,1-4H3/t38?,39-/m0/s1
• InChIKey: LSRBRTDJMSRBIW-RVFUZGKFSA-N
• XLogP: 8.07
• TPSA: 120.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.01
LogP ≤ 5	8.07
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'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(6aS)-2-methoxy-8-[3-(methylamino)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of 3-[5-[[(6aS)-2-methoxy-8-[3-(methylamino)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 134410032) is 3-[5-[[(6aS)-2-methoxy-8-[3-(methylamino)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for 3-[5-[[(6aS)-2-methoxy-8-[3-(methylamino)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for 3-[5-[[(6aS)-2-methoxy-8-[3-(methylamino)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is CNc1cccc(C2=CN3C(=O)c4cc(OC)c(OCCCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(N8CCN(C)CC8)cc7)CC5C=N6)cc4N=C[C@@H]3C2)c1.

What is the InChIKey of 3-[5-[[(6aS)-2-methoxy-8-[3-(methylamino)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is LSRBRTDJMSRBIW-RVFUZGKFSA-N. The full InChI is InChI=1S/C49H53N7O6/c1-50-36-10-8-9-33(21-36)35-23-39-29-52-43-27-47(45(60-4)25-41(43)49(58)56(39)31-35)62-20-7-5-6-19-61-46-26-42-40(24-44(46)59-3)48(57)55-30-34(22-38(55)28-51-42)32-11-13-37(14-12-32)54-17-15-53(2)16-18-54/h8-14,21,24-31,38-39,50H,5-7,15-20,22-23H2,1-4H3/t38?,39-/m0/s1.

What are the key properties of 3-[5-[[(6aS)-2-methoxy-8-[3-(methylamino)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

3-[5-[[(6aS)-2-methoxy-8-[3-(methylamino)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 836.01 g/mol, XLogP of 8.07, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[(6aS)-2-methoxy-8-[3-(methylamino)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 134410032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).