2-methoxy-3-[5-[(2-methoxy-5,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C34H40N4O6 — CID 154988166

About 2-methoxy-3-[5-[(2-methoxy-5,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

2-methoxy-3-[5-[(2-methoxy-5,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 154988166) has the molecular formula C34H40N4O6 and a molecular weight of 600.72 g/mol. Its IUPAC name is 2-methoxy-3-[5-[(2-methoxy-5,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: 2-methoxy-3-[5-[(2-methoxy-5,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 154988166
• Molecular Formula: C34H40N4O6
• Molecular Weight: 600.72 g/mol
• Exact Mass: 600.29
• IUPAC Name: 2-methoxy-3-[5-[(2-methoxy-5,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: COc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1C=C(C)CC1CN3C)N=CC1CC(C)=CN1C2=O
• InChI: InChI=1S/C34H40N4O6/c1-21-11-23-17-35-27-15-31(29(41-4)13-25(27)33(39)37(23)18-21)43-9-7-6-8-10-44-32-16-28-26(14-30(32)42-5)34(40)38-19-22(2)12-24(38)20-36(28)3/h13-19,23-24H,6-12,20H2,1-5H3
• InChIKey: DFJUUFGDJZAHIW-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 93.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.72
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[5-[(2-methoxy-5,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of 2-methoxy-3-[5-[(2-methoxy-5,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 154988166) is 2-methoxy-3-[5-[(2-methoxy-5,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for 2-methoxy-3-[5-[(2-methoxy-5,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for 2-methoxy-3-[5-[(2-methoxy-5,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1C=C(C)CC1CN3C)N=CC1CC(C)=CN1C2=O.

What is the InChIKey of 2-methoxy-3-[5-[(2-methoxy-5,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is DFJUUFGDJZAHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O6/c1-21-11-23-17-35-27-15-31(29(41-4)13-25(27)33(39)37(23)18-21)43-9-7-6-8-10-44-32-16-28-26(14-30(32)42-5)34(40)38-19-22(2)12-24(38)20-36(28)3/h13-19,23-24H,6-12,20H2,1-5H3.

What are the key properties of 2-methoxy-3-[5-[(2-methoxy-5,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

2-methoxy-3-[5-[(2-methoxy-5,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 600.72 g/mol, XLogP of 5.73, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-3-[5-[(2-methoxy-5,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 154988166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).