3-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]-N,N,4-trimethylbenzenesulfonamide

C27H27N3O5S — CID 4842134

IUPAC3-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]-N,N,4-trimethylbenzenesulfonamide
SMILESCOc1ccc(Cn2c(O)c(/C=N/c3cc(S(=O)(=O)N(C)C)ccc3C)c3ccccc3c2=O)cc1
InChIInChI=1S/C27H27N3O5S/c1-18-9-14-21(36(33,34)29(2)3)15-25(18)28-16-24-22-7-5-6-8-23(22)26(31)30(27(24)32)17-19-10-12-20(35-4)13-11-19/h5-16,32H,17H2,1-4H3/b28-16+
InChIKeyUWKUONBAXKDHPF-LQKURTRISA-N
MW505.60 g/mol
LogP4.07
Rot. Bonds7

About 3-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]-N,N,4-trimethylbenzenesulfonamide

3-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]-N,N,4-trimethylbenzenesulfonamide (PubChem CID 4842134) has the molecular formula C27H27N3O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is 3-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]-N,N,4-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]-N,N,4-trimethylbenzenesulfonamide
PubChem CID4842134
Molecular FormulaC27H27N3O5S
Molecular Weight505.60 g/mol
Exact Mass505.17
IUPAC Name3-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]-N,N,4-trimethylbenzenesulfonamide
SMILESCOc1ccc(Cn2c(O)c(/C=N/c3cc(S(=O)(=O)N(C)C)ccc3C)c3ccccc3c2=O)cc1
InChIInChI=1S/C27H27N3O5S/c1-18-9-14-21(36(33,34)29(2)3)15-25(18)28-16-24-22-7-5-6-8-23(22)26(31)30(27(24)32)17-19-10-12-20(35-4)13-11-19/h5-16,32H,17H2,1-4H3/b28-16+
InChIKeyUWKUONBAXKDHPF-LQKURTRISA-N
XLogP4.07
TPSA101.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]-N,N,4-trimethylbenzenesulfonamide?
The IUPAC name of 3-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]-N,N,4-trimethylbenzenesulfonamide (CID 4842134) is 3-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]-N,N,4-trimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]-N,N,4-trimethylbenzenesulfonamide?
The canonical SMILES for 3-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]-N,N,4-trimethylbenzenesulfonamide is COc1ccc(Cn2c(O)c(/C=N/c3cc(S(=O)(=O)N(C)C)ccc3C)c3ccccc3c2=O)cc1.
What is the InChIKey of 3-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]-N,N,4-trimethylbenzenesulfonamide?
The InChIKey is UWKUONBAXKDHPF-LQKURTRISA-N. The full InChI is InChI=1S/C27H27N3O5S/c1-18-9-14-21(36(33,34)29(2)3)15-25(18)28-16-24-22-7-5-6-8-23(22)26(31)30(27(24)32)17-19-10-12-20(35-4)13-11-19/h5-16,32H,17H2,1-4H3/b28-16+.
What are the key properties of 3-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]-N,N,4-trimethylbenzenesulfonamide?
3-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]-N,N,4-trimethylbenzenesulfonamide has a molecular weight of 505.60 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]-N,N,4-trimethylbenzenesulfonamide is sourced from PubChem (CID 4842134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).