4-(5-dimethylsilyl-2-propoxyphenyl)-6-(1-imino-3-methyliminopropan-2-yl)-2-methylisoquinolin-1-one

C25H31N3O2Si — CID 137330563

IUPAC4-(5-dimethylsilyl-2-propoxyphenyl)-6-(1-imino-3-methyliminopropan-2-yl)-2-methylisoquinolin-1-one
SMILES[H]/N=C/C(/C=N/C)c1ccc2c(=O)n(C)cc(-c3cc([SiH](C)C)ccc3OCCC)c2c1
InChIInChI=1S/C25H31N3O2Si/c1-6-11-30-24-10-8-19(31(4)5)13-22(24)23-16-28(3)25(29)20-9-7-17(12-21(20)23)18(14-26)15-27-2/h7-10,12-16,18,26,31H,6,11H2,1-5H3/b26-14+,27-15+
InChIKeyLFZYVGILKTXBMG-CIOBDNPFSA-N
MW433.63 g/mol
LogP4.12
Rot. Bonds8

About 4-(5-dimethylsilyl-2-propoxyphenyl)-6-(1-imino-3-methyliminopropan-2-yl)-2-methylisoquinolin-1-one

4-(5-dimethylsilyl-2-propoxyphenyl)-6-(1-imino-3-methyliminopropan-2-yl)-2-methylisoquinolin-1-one (PubChem CID 137330563) has the molecular formula C25H31N3O2Si and a molecular weight of 433.63 g/mol. Its IUPAC name is 4-(5-dimethylsilyl-2-propoxyphenyl)-6-(1-imino-3-methyliminopropan-2-yl)-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-(5-dimethylsilyl-2-propoxyphenyl)-6-(1-imino-3-methyliminopropan-2-yl)-2-methylisoquinolin-1-one
PubChem CID137330563
Molecular FormulaC25H31N3O2Si
Molecular Weight433.63 g/mol
Exact Mass433.22
IUPAC Name4-(5-dimethylsilyl-2-propoxyphenyl)-6-(1-imino-3-methyliminopropan-2-yl)-2-methylisoquinolin-1-one
SMILES[H]/N=C/C(/C=N/C)c1ccc2c(=O)n(C)cc(-c3cc([SiH](C)C)ccc3OCCC)c2c1
InChIInChI=1S/C25H31N3O2Si/c1-6-11-30-24-10-8-19(31(4)5)13-22(24)23-16-28(3)25(29)20-9-7-17(12-21(20)23)18(14-26)15-27-2/h7-10,12-16,18,26,31H,6,11H2,1-5H3/b26-14+,27-15+
InChIKeyLFZYVGILKTXBMG-CIOBDNPFSA-N
XLogP4.12
TPSA67.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.63
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-dimethylsilyl-2-propoxyphenyl)-6-(1-imino-3-methyliminopropan-2-yl)-2-methylisoquinolin-1-one?
The IUPAC name of 4-(5-dimethylsilyl-2-propoxyphenyl)-6-(1-imino-3-methyliminopropan-2-yl)-2-methylisoquinolin-1-one (CID 137330563) is 4-(5-dimethylsilyl-2-propoxyphenyl)-6-(1-imino-3-methyliminopropan-2-yl)-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-(5-dimethylsilyl-2-propoxyphenyl)-6-(1-imino-3-methyliminopropan-2-yl)-2-methylisoquinolin-1-one?
The canonical SMILES for 4-(5-dimethylsilyl-2-propoxyphenyl)-6-(1-imino-3-methyliminopropan-2-yl)-2-methylisoquinolin-1-one is [H]/N=C/C(/C=N/C)c1ccc2c(=O)n(C)cc(-c3cc([SiH](C)C)ccc3OCCC)c2c1.
What is the InChIKey of 4-(5-dimethylsilyl-2-propoxyphenyl)-6-(1-imino-3-methyliminopropan-2-yl)-2-methylisoquinolin-1-one?
The InChIKey is LFZYVGILKTXBMG-CIOBDNPFSA-N. The full InChI is InChI=1S/C25H31N3O2Si/c1-6-11-30-24-10-8-19(31(4)5)13-22(24)23-16-28(3)25(29)20-9-7-17(12-21(20)23)18(14-26)15-27-2/h7-10,12-16,18,26,31H,6,11H2,1-5H3/b26-14+,27-15+.
What are the key properties of 4-(5-dimethylsilyl-2-propoxyphenyl)-6-(1-imino-3-methyliminopropan-2-yl)-2-methylisoquinolin-1-one?
4-(5-dimethylsilyl-2-propoxyphenyl)-6-(1-imino-3-methyliminopropan-2-yl)-2-methylisoquinolin-1-one has a molecular weight of 433.63 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-dimethylsilyl-2-propoxyphenyl)-6-(1-imino-3-methyliminopropan-2-yl)-2-methylisoquinolin-1-one is sourced from PubChem (CID 137330563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).