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

C46H45N5O8 — CID 90435484

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

methyl 4-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-[4-(methylamino)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoate (PubChem CID 90435484) has the molecular formula C46H45N5O8 and a molecular weight of 795.89 g/mol. Its IUPAC name is methyl 4-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-[4-(methylamino)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-[4-(methylamino)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoate
• PubChem CID: 90435484
• Molecular Formula: C46H45N5O8
• Molecular Weight: 795.89 g/mol
• Exact Mass: 795.33
• IUPAC Name: methyl 4-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-[4-(methylamino)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoate
• SMILES: CNc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(C(=O)OC)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1
• InChI: InChI=1S/C46H45N5O8/c1-47-33-14-12-29(13-15-33)32-19-35-25-49-39-23-43(41(56-3)21-37(39)45(53)51(35)27-32)59-17-7-5-6-16-58-42-22-38-36(20-40(42)55-2)44(52)50-26-31(18-34(50)24-48-38)28-8-10-30(11-9-28)46(54)57-4/h8-15,20-27,34-35,47H,5-7,16-19H2,1-4H3/t34-,35-/m0/s1
• InChIKey: PQORMFKJVMUTKA-PXLJZGITSA-N
• XLogP: 8.10
• TPSA: 140.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.89
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-[4-(methylamino)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoate (CID 90435484) is methyl 4-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-[4-(methylamino)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoate.

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

The canonical SMILES for methyl 4-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-[4-(methylamino)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoate is CNc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(C(=O)OC)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1.

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

The InChIKey is PQORMFKJVMUTKA-PXLJZGITSA-N. The full InChI is InChI=1S/C46H45N5O8/c1-47-33-14-12-29(13-15-33)32-19-35-25-49-39-23-43(41(56-3)21-37(39)45(53)51(35)27-32)59-17-7-5-6-16-58-42-22-38-36(20-40(42)55-2)44(52)50-26-31(18-34(50)24-48-38)28-8-10-30(11-9-28)46(54)57-4/h8-15,20-27,34-35,47H,5-7,16-19H2,1-4H3/t34-,35-/m0/s1.

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

methyl 4-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-[4-(methylamino)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoate has a molecular weight of 795.89 g/mol, XLogP of 8.10, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-[4-(methylamino)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoate is sourced from PubChem (CID 90435484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).