2-[[5-[5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-2,4-dimethylphenyl]iminomethyl]-2,3-dihydropyrrolo[3,2-c]pyridine-1-carbaldehyde

C40H41N5O5 — CID 146427185

About 2-[[5-[5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-2,4-dimethylphenyl]iminomethyl]-2,3-dihydropyrrolo[3,2-c]pyridine-1-carbaldehyde

2-[[5-[5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-2,4-dimethylphenyl]iminomethyl]-2,3-dihydropyrrolo[3,2-c]pyridine-1-carbaldehyde (PubChem CID 146427185) has the molecular formula C40H41N5O5 and a molecular weight of 671.80 g/mol. Its IUPAC name is 2-[[5-[5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-2,4-dimethylphenyl]iminomethyl]-2,3-dihydropyrrolo[3,2-c]pyridine-1-carbaldehyde.

Molecular Properties

• Compound Name: 2-[[5-[5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-2,4-dimethylphenyl]iminomethyl]-2,3-dihydropyrrolo[3,2-c]pyridine-1-carbaldehyde
• PubChem CID: 146427185
• Molecular Formula: C40H41N5O5
• Molecular Weight: 671.80 g/mol
• Exact Mass: 671.31
• IUPAC Name: 2-[[5-[5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-2,4-dimethylphenyl]iminomethyl]-2,3-dihydropyrrolo[3,2-c]pyridine-1-carbaldehyde
• SMILES: COc1cc2c(cc1OCCCCCOc1cc(/N=C/C3Cc4cnccc4N3C=O)c(C)cc1C)N=CC1Cc3ccccc3CN1C2=O
• InChI: InChI=1S/C40H41N5O5/c1-26-15-27(2)37(19-34(26)42-23-32-17-30-21-41-12-11-36(30)45(32)25-46)49-13-7-4-8-14-50-39-20-35-33(18-38(39)48-3)40(47)44-24-29-10-6-5-9-28(29)16-31(44)22-43-35/h5-6,9-12,15,18-23,25,31-32H,4,7-8,13-14,16-17,24H2,1-3H3/b42-23+
• InChIKey: QVCCDVIIIUCZHD-SNDAAJCPSA-N
• XLogP: 6.91
• TPSA: 105.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.80
LogP ≤ 5	6.91
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-[[5-[5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-2,4-dimethylphenyl]iminomethyl]-2,3-dihydropyrrolo[3,2-c]pyridine-1-carbaldehyde?

The IUPAC name of 2-[[5-[5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-2,4-dimethylphenyl]iminomethyl]-2,3-dihydropyrrolo[3,2-c]pyridine-1-carbaldehyde (CID 146427185) is 2-[[5-[5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-2,4-dimethylphenyl]iminomethyl]-2,3-dihydropyrrolo[3,2-c]pyridine-1-carbaldehyde.

What is the SMILES notation for 2-[[5-[5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-2,4-dimethylphenyl]iminomethyl]-2,3-dihydropyrrolo[3,2-c]pyridine-1-carbaldehyde?

The canonical SMILES for 2-[[5-[5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-2,4-dimethylphenyl]iminomethyl]-2,3-dihydropyrrolo[3,2-c]pyridine-1-carbaldehyde is COc1cc2c(cc1OCCCCCOc1cc(/N=C/C3Cc4cnccc4N3C=O)c(C)cc1C)N=CC1Cc3ccccc3CN1C2=O.

What is the InChIKey of 2-[[5-[5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-2,4-dimethylphenyl]iminomethyl]-2,3-dihydropyrrolo[3,2-c]pyridine-1-carbaldehyde?

The InChIKey is QVCCDVIIIUCZHD-SNDAAJCPSA-N. The full InChI is InChI=1S/C40H41N5O5/c1-26-15-27(2)37(19-34(26)42-23-32-17-30-21-41-12-11-36(30)45(32)25-46)49-13-7-4-8-14-50-39-20-35-33(18-38(39)48-3)40(47)44-24-29-10-6-5-9-28(29)16-31(44)22-43-35/h5-6,9-12,15,18-23,25,31-32H,4,7-8,13-14,16-17,24H2,1-3H3/b42-23+.

What are the key properties of 2-[[5-[5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-2,4-dimethylphenyl]iminomethyl]-2,3-dihydropyrrolo[3,2-c]pyridine-1-carbaldehyde?

2-[[5-[5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-2,4-dimethylphenyl]iminomethyl]-2,3-dihydropyrrolo[3,2-c]pyridine-1-carbaldehyde has a molecular weight of 671.80 g/mol, XLogP of 6.91, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-2,4-dimethylphenyl]iminomethyl]-2,3-dihydropyrrolo[3,2-c]pyridine-1-carbaldehyde is sourced from PubChem (CID 146427185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).