3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-[2-methoxyethyl(methyl)amino]cyclobut-3-ene-1,2-dione

C24H25Cl2N3O3 — CID 11525746

About 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-[2-methoxyethyl(methyl)amino]cyclobut-3-ene-1,2-dione

3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-[2-methoxyethyl(methyl)amino]cyclobut-3-ene-1,2-dione (PubChem CID 11525746) has the molecular formula C24H25Cl2N3O3 and a molecular weight of 474.39 g/mol. Its IUPAC name is 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-[2-methoxyethyl(methyl)amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-[2-methoxyethyl(methyl)amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 11525746
• Molecular Formula: C24H25Cl2N3O3
• Molecular Weight: 474.39 g/mol
• Exact Mass: 473.13
• IUPAC Name: 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-[2-methoxyethyl(methyl)amino]cyclobut-3-ene-1,2-dione
• SMILES: COCCN(C)c1c(Nc2ccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)cc2)c(=O)c1=O
• InChI: InChI=1S/C24H25Cl2N3O3/c1-28-12-18(17-10-15(25)11-20(26)19(17)13-28)14-4-6-16(7-5-14)27-21-22(24(31)23(21)30)29(2)8-9-32-3/h4-7,10-11,18,27H,8-9,12-13H2,1-3H3
• InChIKey: KWOBDFAQWKFJAD-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.39
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-[2-methoxyethyl(methyl)amino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-[2-methoxyethyl(methyl)amino]cyclobut-3-ene-1,2-dione (CID 11525746) is 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-[2-methoxyethyl(methyl)amino]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-[2-methoxyethyl(methyl)amino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-[2-methoxyethyl(methyl)amino]cyclobut-3-ene-1,2-dione is COCCN(C)c1c(Nc2ccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)cc2)c(=O)c1=O.

What is the InChIKey of 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-[2-methoxyethyl(methyl)amino]cyclobut-3-ene-1,2-dione?

The InChIKey is KWOBDFAQWKFJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N3O3/c1-28-12-18(17-10-15(25)11-20(26)19(17)13-28)14-4-6-16(7-5-14)27-21-22(24(31)23(21)30)29(2)8-9-32-3/h4-7,10-11,18,27H,8-9,12-13H2,1-3H3.

What are the key properties of 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-[2-methoxyethyl(methyl)amino]cyclobut-3-ene-1,2-dione?

3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-[2-methoxyethyl(methyl)amino]cyclobut-3-ene-1,2-dione has a molecular weight of 474.39 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-[2-methoxyethyl(methyl)amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11525746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).