5-methoxy-4-[2-[2-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]ethoxy]ethoxy]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methylideneamino]benzaldehyde

C41H42N4O7 — CID 146427207

About 5-methoxy-4-[2-[2-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]ethoxy]ethoxy]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methylideneamino]benzaldehyde

5-methoxy-4-[2-[2-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]ethoxy]ethoxy]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methylideneamino]benzaldehyde (PubChem CID 146427207) has the molecular formula C41H42N4O7 and a molecular weight of 702.81 g/mol. Its IUPAC name is 5-methoxy-4-[2-[2-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]ethoxy]ethoxy]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methylideneamino]benzaldehyde.

Molecular Properties

• Compound Name: 5-methoxy-4-[2-[2-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]ethoxy]ethoxy]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methylideneamino]benzaldehyde
• PubChem CID: 146427207
• Molecular Formula: C41H42N4O7
• Molecular Weight: 702.81 g/mol
• Exact Mass: 702.31
• IUPAC Name: 5-methoxy-4-[2-[2-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]ethoxy]ethoxy]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methylideneamino]benzaldehyde
• SMILES: COc1cc2c(cc1OCCOCCOc1cc(/N=C/C3Cc4ccccc4CN3C)c(C=O)cc1OC)N=CC1Cc3ccccc3CN1C2=O
• InChI: InChI=1S/C41H42N4O7/c1-44-24-29-10-6-4-8-27(29)16-32(44)22-42-35-20-39(37(48-2)18-31(35)26-46)51-14-12-50-13-15-52-40-21-36-34(19-38(40)49-3)41(47)45-25-30-11-7-5-9-28(30)17-33(45)23-43-36/h4-11,18-23,26,32-33H,12-17,24-25H2,1-3H3/b42-22+
• InChIKey: IPKUIPPKHKGSGH-KZUBHAMTSA-N
• XLogP: 6.03
• TPSA: 111.49 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.81
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
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': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-[2-[2-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]ethoxy]ethoxy]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methylideneamino]benzaldehyde?

The IUPAC name of 5-methoxy-4-[2-[2-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]ethoxy]ethoxy]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methylideneamino]benzaldehyde (CID 146427207) is 5-methoxy-4-[2-[2-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]ethoxy]ethoxy]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methylideneamino]benzaldehyde.

What is the SMILES notation for 5-methoxy-4-[2-[2-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]ethoxy]ethoxy]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methylideneamino]benzaldehyde?

The canonical SMILES for 5-methoxy-4-[2-[2-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]ethoxy]ethoxy]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methylideneamino]benzaldehyde is COc1cc2c(cc1OCCOCCOc1cc(/N=C/C3Cc4ccccc4CN3C)c(C=O)cc1OC)N=CC1Cc3ccccc3CN1C2=O.

What is the InChIKey of 5-methoxy-4-[2-[2-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]ethoxy]ethoxy]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methylideneamino]benzaldehyde?

The InChIKey is IPKUIPPKHKGSGH-KZUBHAMTSA-N. The full InChI is InChI=1S/C41H42N4O7/c1-44-24-29-10-6-4-8-27(29)16-32(44)22-42-35-20-39(37(48-2)18-31(35)26-46)51-14-12-50-13-15-52-40-21-36-34(19-38(40)49-3)41(47)45-25-30-11-7-5-9-28(30)17-33(45)23-43-36/h4-11,18-23,26,32-33H,12-17,24-25H2,1-3H3/b42-22+.

What are the key properties of 5-methoxy-4-[2-[2-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]ethoxy]ethoxy]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methylideneamino]benzaldehyde?

5-methoxy-4-[2-[2-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]ethoxy]ethoxy]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methylideneamino]benzaldehyde has a molecular weight of 702.81 g/mol, XLogP of 6.03, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methoxy-4-[2-[2-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]ethoxy]ethoxy]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methylideneamino]benzaldehyde is sourced from PubChem (CID 146427207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).