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

C49H55N5O7 — CID 155439902

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

2-[[5-[5-[[8-(4-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-2,2,4,4-tetramethylpentoxy]-4-methoxy-2-methylphenyl]iminomethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbaldehyde (PubChem CID 155439902) has the molecular formula C49H55N5O7 and a molecular weight of 826.01 g/mol. Its IUPAC name is 2-[[5-[5-[[8-(4-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-2,2,4,4-tetramethylpentoxy]-4-methoxy-2-methylphenyl]iminomethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbaldehyde.

Molecular Properties

• Compound Name: 2-[[5-[5-[[8-(4-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-2,2,4,4-tetramethylpentoxy]-4-methoxy-2-methylphenyl]iminomethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbaldehyde
• PubChem CID: 155439902
• Molecular Formula: C49H55N5O7
• Molecular Weight: 826.01 g/mol
• Exact Mass: 825.41
• IUPAC Name: 2-[[5-[5-[[8-(4-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-2,2,4,4-tetramethylpentoxy]-4-methoxy-2-methylphenyl]iminomethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbaldehyde
• SMILES: COc1ccc(C2=CN(C=O)C(/C=N/c3cc(OCC(C)(C)CC(C)(C)COc4cc5c(cc4OC)C(=O)N4C=C(c6ccc(N)cc6)CC4C=N5)c(OC)cc3C)C2)cc1
• InChI: InChI=1S/C49H55N5O7/c1-31-17-43(58-7)45(21-41(31)51-23-37-18-34(25-53(37)30-55)33-11-15-39(57-6)16-12-33)60-28-48(2,3)27-49(4,5)29-61-46-22-42-40(20-44(46)59-8)47(56)54-26-35(19-38(54)24-52-42)32-9-13-36(50)14-10-32/h9-17,20-26,30,37-38H,18-19,27-29,50H2,1-8H3/b51-23+
• InChIKey: APJRODRJFUSYBT-MWBDXEHBSA-N
• XLogP: 9.45
• TPSA: 137.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.01
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[5-[[8-(4-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-2,2,4,4-tetramethylpentoxy]-4-methoxy-2-methylphenyl]iminomethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbaldehyde (CID 155439902) is 2-[[5-[5-[[8-(4-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-2,2,4,4-tetramethylpentoxy]-4-methoxy-2-methylphenyl]iminomethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbaldehyde.

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

The canonical SMILES for 2-[[5-[5-[[8-(4-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-2,2,4,4-tetramethylpentoxy]-4-methoxy-2-methylphenyl]iminomethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbaldehyde is COc1ccc(C2=CN(C=O)C(/C=N/c3cc(OCC(C)(C)CC(C)(C)COc4cc5c(cc4OC)C(=O)N4C=C(c6ccc(N)cc6)CC4C=N5)c(OC)cc3C)C2)cc1.

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

The InChIKey is APJRODRJFUSYBT-MWBDXEHBSA-N. The full InChI is InChI=1S/C49H55N5O7/c1-31-17-43(58-7)45(21-41(31)51-23-37-18-34(25-53(37)30-55)33-11-15-39(57-6)16-12-33)60-28-48(2,3)27-49(4,5)29-61-46-22-42-40(20-44(46)59-8)47(56)54-26-35(19-38(54)24-52-42)32-9-13-36(50)14-10-32/h9-17,20-26,30,37-38H,18-19,27-29,50H2,1-8H3/b51-23+.

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

2-[[5-[5-[[8-(4-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-2,2,4,4-tetramethylpentoxy]-4-methoxy-2-methylphenyl]iminomethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbaldehyde has a molecular weight of 826.01 g/mol, XLogP of 9.45, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[5-[[8-(4-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-2,2,4,4-tetramethylpentoxy]-4-methoxy-2-methylphenyl]iminomethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbaldehyde is sourced from PubChem (CID 155439902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).