4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide

C32H34N4O — CID 3128323

About 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide (PubChem CID 3128323) has the molecular formula C32H34N4O and a molecular weight of 490.65 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
• PubChem CID: 3128323
• Molecular Formula: C32H34N4O
• Molecular Weight: 490.65 g/mol
• Exact Mass: 490.27
• IUPAC Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
• SMILES: Cc1ccc(-n2c(C)cc(C=NNC(=O)c3ccc(CN4CCc5ccccc5C4)cc3)c2C)cc1C
• InChI: InChI=1S/C32H34N4O/c1-22-9-14-31(17-23(22)2)36-24(3)18-30(25(36)4)19-33-34-32(37)28-12-10-26(11-13-28)20-35-16-15-27-7-5-6-8-29(27)21-35/h5-14,17-19H,15-16,20-21H2,1-4H3,(H,34,37)
• InChIKey: GUHAJQSECAVRKX-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 49.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.65
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?

The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide (CID 3128323) is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide.

What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?

The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide is Cc1ccc(-n2c(C)cc(C=NNC(=O)c3ccc(CN4CCc5ccccc5C4)cc3)c2C)cc1C.

What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?

The InChIKey is GUHAJQSECAVRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O/c1-22-9-14-31(17-23(22)2)36-24(3)18-30(25(36)4)19-33-34-32(37)28-12-10-26(11-13-28)20-35-16-15-27-7-5-6-8-29(27)21-35/h5-14,17-19H,15-16,20-21H2,1-4H3,(H,34,37).

What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide has a molecular weight of 490.65 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide is sourced from PubChem (CID 3128323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).