2-[[4-methoxy-5-[5-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-2-methylphenyl]iminomethyl]-4-methyl-2,3-dihydropyrrole-1-carbaldehyde

C34H40N4O6 — CID 129204079

About 2-[[4-methoxy-5-[5-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-2-methylphenyl]iminomethyl]-4-methyl-2,3-dihydropyrrole-1-carbaldehyde

2-[[4-methoxy-5-[5-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-2-methylphenyl]iminomethyl]-4-methyl-2,3-dihydropyrrole-1-carbaldehyde (PubChem CID 129204079) has the molecular formula C34H40N4O6 and a molecular weight of 600.72 g/mol. Its IUPAC name is 2-[[4-methoxy-5-[5-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-2-methylphenyl]iminomethyl]-4-methyl-2,3-dihydropyrrole-1-carbaldehyde.

Molecular Properties

• Compound Name: 2-[[4-methoxy-5-[5-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-2-methylphenyl]iminomethyl]-4-methyl-2,3-dihydropyrrole-1-carbaldehyde
• PubChem CID: 129204079
• Molecular Formula: C34H40N4O6
• Molecular Weight: 600.72 g/mol
• Exact Mass: 600.29
• IUPAC Name: 2-[[4-methoxy-5-[5-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-2-methylphenyl]iminomethyl]-4-methyl-2,3-dihydropyrrole-1-carbaldehyde
• SMILES: COc1cc2c(cc1OCCCCCOc1cc(/N=C/C3CC(C)=CN3C=O)c(C)cc1OC)N=CC1CC(C)=CN1C2=O
• InChI: InChI=1S/C34H40N4O6/c1-22-11-25(37(19-22)21-39)17-35-28-15-32(30(41-4)13-24(28)3)43-9-7-6-8-10-44-33-16-29-27(14-31(33)42-5)34(40)38-20-23(2)12-26(38)18-36-29/h13-21,25-26H,6-12H2,1-5H3/b35-17+
• InChIKey: BQAJEYXXJZDLSR-XJECJHNESA-N
• XLogP: 6.31
• TPSA: 102.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.72
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[4-methoxy-5-[5-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-2-methylphenyl]iminomethyl]-4-methyl-2,3-dihydropyrrole-1-carbaldehyde (CID 129204079) is 2-[[4-methoxy-5-[5-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-2-methylphenyl]iminomethyl]-4-methyl-2,3-dihydropyrrole-1-carbaldehyde.

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

The canonical SMILES for 2-[[4-methoxy-5-[5-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-2-methylphenyl]iminomethyl]-4-methyl-2,3-dihydropyrrole-1-carbaldehyde is COc1cc2c(cc1OCCCCCOc1cc(/N=C/C3CC(C)=CN3C=O)c(C)cc1OC)N=CC1CC(C)=CN1C2=O.

What is the InChIKey of 2-[[4-methoxy-5-[5-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-2-methylphenyl]iminomethyl]-4-methyl-2,3-dihydropyrrole-1-carbaldehyde?

The InChIKey is BQAJEYXXJZDLSR-XJECJHNESA-N. The full InChI is InChI=1S/C34H40N4O6/c1-22-11-25(37(19-22)21-39)17-35-28-15-32(30(41-4)13-24(28)3)43-9-7-6-8-10-44-33-16-29-27(14-31(33)42-5)34(40)38-20-23(2)12-26(38)18-36-29/h13-21,25-26H,6-12H2,1-5H3/b35-17+.

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

2-[[4-methoxy-5-[5-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-2-methylphenyl]iminomethyl]-4-methyl-2,3-dihydropyrrole-1-carbaldehyde has a molecular weight of 600.72 g/mol, XLogP of 6.31, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-methoxy-5-[5-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-2-methylphenyl]iminomethyl]-4-methyl-2,3-dihydropyrrole-1-carbaldehyde is sourced from PubChem (CID 129204079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).