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

C43H43N5O7 — CID 137380909

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

2-[[5-[3-[[8-(4-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-4-methoxy-2-methylphenyl]iminomethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbaldehyde (PubChem CID 137380909) has the molecular formula C43H43N5O7 and a molecular weight of 741.84 g/mol. Its IUPAC name is 2-[[5-[3-[[8-(4-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-4-methoxy-2-methylphenyl]iminomethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbaldehyde.

Molecular Properties

• Compound Name: 2-[[5-[3-[[8-(4-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-4-methoxy-2-methylphenyl]iminomethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbaldehyde
• PubChem CID: 137380909
• Molecular Formula: C43H43N5O7
• Molecular Weight: 741.84 g/mol
• Exact Mass: 741.32
• IUPAC Name: 2-[[5-[3-[[8-(4-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-4-methoxy-2-methylphenyl]iminomethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbaldehyde
• SMILES: COc1ccc(C2=CN(C=O)C(/C=N/c3cc(OCCCOc4cc5c(cc4OC)C(=O)N4C=C(c6ccc(N)cc6)CC4C=N5)c(OC)cc3C)C2)cc1
• InChI: InChI=1S/C43H43N5O7/c1-27-16-39(52-3)41(20-37(27)45-22-33-17-30(24-47(33)26-49)29-8-12-35(51-2)13-9-29)54-14-5-15-55-42-21-38-36(19-40(42)53-4)43(50)48-25-31(18-34(48)23-46-38)28-6-10-32(44)11-7-28/h6-13,16,19-26,33-34H,5,14-15,17-18,44H2,1-4H3/b45-22+
• InChIKey: DLJFCOAFKXYXKX-FZKLNCOPSA-N
• XLogP: 7.40
• TPSA: 137.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.84
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[3-[[8-(4-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-4-methoxy-2-methylphenyl]iminomethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbaldehyde?

The IUPAC name of 2-[[5-[3-[[8-(4-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-4-methoxy-2-methylphenyl]iminomethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbaldehyde (CID 137380909) is 2-[[5-[3-[[8-(4-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-4-methoxy-2-methylphenyl]iminomethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbaldehyde.

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

The canonical SMILES for 2-[[5-[3-[[8-(4-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-4-methoxy-2-methylphenyl]iminomethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbaldehyde is COc1ccc(C2=CN(C=O)C(/C=N/c3cc(OCCCOc4cc5c(cc4OC)C(=O)N4C=C(c6ccc(N)cc6)CC4C=N5)c(OC)cc3C)C2)cc1.

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

The InChIKey is DLJFCOAFKXYXKX-FZKLNCOPSA-N. The full InChI is InChI=1S/C43H43N5O7/c1-27-16-39(52-3)41(20-37(27)45-22-33-17-30(24-47(33)26-49)29-8-12-35(51-2)13-9-29)54-14-5-15-55-42-21-38-36(19-40(42)53-4)43(50)48-25-31(18-34(48)23-46-38)28-6-10-32(44)11-7-28/h6-13,16,19-26,33-34H,5,14-15,17-18,44H2,1-4H3/b45-22+.

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

2-[[5-[3-[[8-(4-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-4-methoxy-2-methylphenyl]iminomethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbaldehyde has a molecular weight of 741.84 g/mol, XLogP of 7.40, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-[[8-(4-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-4-methoxy-2-methylphenyl]iminomethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbaldehyde is sourced from PubChem (CID 137380909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).