1-[2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-5,8-dichloro-1-oxo-3,4-dihydroisoquinolin-7-yl]ethyl methanesulfonate

C24H30Cl2N2O5S — CID 118582310

About 1-[2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-5,8-dichloro-1-oxo-3,4-dihydroisoquinolin-7-yl]ethyl methanesulfonate

1-[2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-5,8-dichloro-1-oxo-3,4-dihydroisoquinolin-7-yl]ethyl methanesulfonate (PubChem CID 118582310) has the molecular formula C24H30Cl2N2O5S and a molecular weight of 529.49 g/mol. Its IUPAC name is 1-[2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-5,8-dichloro-1-oxo-3,4-dihydroisoquinolin-7-yl]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 1-[2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-5,8-dichloro-1-oxo-3,4-dihydroisoquinolin-7-yl]ethyl methanesulfonate
• PubChem CID: 118582310
• Molecular Formula: C24H30Cl2N2O5S
• Molecular Weight: 529.49 g/mol
• Exact Mass: 528.13
• IUPAC Name: 1-[2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-5,8-dichloro-1-oxo-3,4-dihydroisoquinolin-7-yl]ethyl methanesulfonate
• SMILES: CCCCOc1nc(C)cc(C)c1CN1CCc2c(Cl)cc(C(C)OS(C)(=O)=O)c(Cl)c2C1=O
• InChI: InChI=1S/C24H30Cl2N2O5S/c1-6-7-10-32-23-19(14(2)11-15(3)27-23)13-28-9-8-17-20(25)12-18(16(4)33-34(5,30)31)22(26)21(17)24(28)29/h11-12,16H,6-10,13H2,1-5H3
• InChIKey: ZPQZRWVAOOBMBB-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 85.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.49
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-5,8-dichloro-1-oxo-3,4-dihydroisoquinolin-7-yl]ethyl methanesulfonate?

The IUPAC name of 1-[2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-5,8-dichloro-1-oxo-3,4-dihydroisoquinolin-7-yl]ethyl methanesulfonate (CID 118582310) is 1-[2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-5,8-dichloro-1-oxo-3,4-dihydroisoquinolin-7-yl]ethyl methanesulfonate.

What is the SMILES notation for 1-[2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-5,8-dichloro-1-oxo-3,4-dihydroisoquinolin-7-yl]ethyl methanesulfonate?

The canonical SMILES for 1-[2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-5,8-dichloro-1-oxo-3,4-dihydroisoquinolin-7-yl]ethyl methanesulfonate is CCCCOc1nc(C)cc(C)c1CN1CCc2c(Cl)cc(C(C)OS(C)(=O)=O)c(Cl)c2C1=O.

What is the InChIKey of 1-[2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-5,8-dichloro-1-oxo-3,4-dihydroisoquinolin-7-yl]ethyl methanesulfonate?

The InChIKey is ZPQZRWVAOOBMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N2O5S/c1-6-7-10-32-23-19(14(2)11-15(3)27-23)13-28-9-8-17-20(25)12-18(16(4)33-34(5,30)31)22(26)21(17)24(28)29/h11-12,16H,6-10,13H2,1-5H3.

What are the key properties of 1-[2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-5,8-dichloro-1-oxo-3,4-dihydroisoquinolin-7-yl]ethyl methanesulfonate?

1-[2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-5,8-dichloro-1-oxo-3,4-dihydroisoquinolin-7-yl]ethyl methanesulfonate has a molecular weight of 529.49 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-5,8-dichloro-1-oxo-3,4-dihydroisoquinolin-7-yl]ethyl methanesulfonate is sourced from PubChem (CID 118582310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).