4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(methylaminomethyl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoic acid

C44H41N5O8 — CID 122596461

About 4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(methylaminomethyl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoic acid

4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(methylaminomethyl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoic acid (PubChem CID 122596461) has the molecular formula C44H41N5O8 and a molecular weight of 767.84 g/mol. Its IUPAC name is 4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(methylaminomethyl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(methylaminomethyl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoic acid
• PubChem CID: 122596461
• Molecular Formula: C44H41N5O8
• Molecular Weight: 767.84 g/mol
• Exact Mass: 767.30
• IUPAC Name: 4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(methylaminomethyl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoic acid
• SMILES: CNCc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(C(=O)O)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1
• InChI: InChI=1S/C44H41N5O8/c1-45-21-26-5-7-27(8-6-26)30-15-32-22-46-36-19-40(38(54-2)17-34(36)42(50)48(32)24-30)56-13-4-14-57-41-20-37-35(18-39(41)55-3)43(51)49-25-31(16-33(49)23-47-37)28-9-11-29(12-10-28)44(52)53/h5-12,17-20,22-25,32-33,45H,4,13-16,21H2,1-3H3,(H,52,53)/t32-,33-/m0/s1
• InChIKey: HKDPCNLQVFTCJQ-LQJZCPKCSA-N
• XLogP: 6.91
• TPSA: 151.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.84
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(methylaminomethyl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoic acid (CID 122596461) is 4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(methylaminomethyl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoic acid.

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

The canonical SMILES for 4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(methylaminomethyl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoic acid is CNCc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(C(=O)O)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1.

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

The InChIKey is HKDPCNLQVFTCJQ-LQJZCPKCSA-N. The full InChI is InChI=1S/C44H41N5O8/c1-45-21-26-5-7-27(8-6-26)30-15-32-22-46-36-19-40(38(54-2)17-34(36)42(50)48(32)24-30)56-13-4-14-57-41-20-37-35(18-39(41)55-3)43(51)49-25-31(16-33(49)23-47-37)28-9-11-29(12-10-28)44(52)53/h5-12,17-20,22-25,32-33,45H,4,13-16,21H2,1-3H3,(H,52,53)/t32-,33-/m0/s1.

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

4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(methylaminomethyl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoic acid has a molecular weight of 767.84 g/mol, XLogP of 6.91, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(methylaminomethyl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoic acid is sourced from PubChem (CID 122596461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).