6-[(4-cyclohexylphenyl)methylamino]-2-(2-trimethylsilylethoxymethyl)isoquinolin-1-one

C28H38N2O2Si — CID 153301425

IUPAC6-[(4-cyclohexylphenyl)methylamino]-2-(2-trimethylsilylethoxymethyl)isoquinolin-1-one
SMILESC[Si](C)(C)CCOCn1ccc2cc(NCc3ccc(C4CCCCC4)cc3)ccc2c1=O
InChIInChI=1S/C28H38N2O2Si/c1-33(2,3)18-17-32-21-30-16-15-25-19-26(13-14-27(25)28(30)31)29-20-22-9-11-24(12-10-22)23-7-5-4-6-8-23/h9-16,19,23,29H,4-8,17-18,20-21H2,1-3H3
InChIKeyKWHKUAFLEDIWHZ-UHFFFAOYSA-N
MW462.71 g/mol
LogP6.97
Rot. Bonds9

About 6-[(4-cyclohexylphenyl)methylamino]-2-(2-trimethylsilylethoxymethyl)isoquinolin-1-one

6-[(4-cyclohexylphenyl)methylamino]-2-(2-trimethylsilylethoxymethyl)isoquinolin-1-one (PubChem CID 153301425) has the molecular formula C28H38N2O2Si and a molecular weight of 462.71 g/mol. Its IUPAC name is 6-[(4-cyclohexylphenyl)methylamino]-2-(2-trimethylsilylethoxymethyl)isoquinolin-1-one.

Molecular Properties

Compound Name6-[(4-cyclohexylphenyl)methylamino]-2-(2-trimethylsilylethoxymethyl)isoquinolin-1-one
PubChem CID153301425
Molecular FormulaC28H38N2O2Si
Molecular Weight462.71 g/mol
Exact Mass462.27
IUPAC Name6-[(4-cyclohexylphenyl)methylamino]-2-(2-trimethylsilylethoxymethyl)isoquinolin-1-one
SMILESC[Si](C)(C)CCOCn1ccc2cc(NCc3ccc(C4CCCCC4)cc3)ccc2c1=O
InChIInChI=1S/C28H38N2O2Si/c1-33(2,3)18-17-32-21-30-16-15-25-19-26(13-14-27(25)28(30)31)29-20-22-9-11-24(12-10-22)23-7-5-4-6-8-23/h9-16,19,23,29H,4-8,17-18,20-21H2,1-3H3
InChIKeyKWHKUAFLEDIWHZ-UHFFFAOYSA-N
XLogP6.97
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.71
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(5-cyclohexyl-2-pyridinyl)methylamino]-2-(2-trimethylsilylethoxymethyl)phthalazin-1-one
CID 153301461
6-[(5-cyclohexyl-2-pyridinyl)methylamino]-2-methylisoquinolin-1-one
CID 165152901
N-[8-oxo-7-(2-trimethylsilylethoxymethyl)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
CID 178122976
N-[(4-cyclohexylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]indazol-5-amine
CID 135242208
methyl 4-[(4-cyclohexylphenyl)methylamino]benzoate
CID 67485130
7-cyclopropyl-3-(2-trimethylsilylethoxymethyl)pyrido[4,3-d]pyrimidin-4-one
CID 131736066
N-[[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexanamine
CID 141355610
N-[(4-cyclopropylphenyl)methyl]-4-methoxyaniline
CID 79979621
6-[(4-cyclohexylphenyl)methyl]-1-methylpyrrolo[2,3-c]pyridin-7-one
CID 166367431
N-[(4-cyclohexylphenyl)methyl]-2,2,2-trifluoro-N-[5-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]acetamide
CID 151614521
2-chloro-4-[(4-cyclohexylphenyl)methylamino]benzoic acid
CID 135241315
N-[(4-cyclopropylphenyl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 79968934

Frequently Asked Questions

What is the IUPAC name of 6-[(4-cyclohexylphenyl)methylamino]-2-(2-trimethylsilylethoxymethyl)isoquinolin-1-one?
The IUPAC name of 6-[(4-cyclohexylphenyl)methylamino]-2-(2-trimethylsilylethoxymethyl)isoquinolin-1-one (CID 153301425) is 6-[(4-cyclohexylphenyl)methylamino]-2-(2-trimethylsilylethoxymethyl)isoquinolin-1-one.
What is the SMILES notation for 6-[(4-cyclohexylphenyl)methylamino]-2-(2-trimethylsilylethoxymethyl)isoquinolin-1-one?
The canonical SMILES for 6-[(4-cyclohexylphenyl)methylamino]-2-(2-trimethylsilylethoxymethyl)isoquinolin-1-one is C[Si](C)(C)CCOCn1ccc2cc(NCc3ccc(C4CCCCC4)cc3)ccc2c1=O.
What is the InChIKey of 6-[(4-cyclohexylphenyl)methylamino]-2-(2-trimethylsilylethoxymethyl)isoquinolin-1-one?
The InChIKey is KWHKUAFLEDIWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O2Si/c1-33(2,3)18-17-32-21-30-16-15-25-19-26(13-14-27(25)28(30)31)29-20-22-9-11-24(12-10-22)23-7-5-4-6-8-23/h9-16,19,23,29H,4-8,17-18,20-21H2,1-3H3.
What are the key properties of 6-[(4-cyclohexylphenyl)methylamino]-2-(2-trimethylsilylethoxymethyl)isoquinolin-1-one?
6-[(4-cyclohexylphenyl)methylamino]-2-(2-trimethylsilylethoxymethyl)isoquinolin-1-one has a molecular weight of 462.71 g/mol, XLogP of 6.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-cyclohexylphenyl)methylamino]-2-(2-trimethylsilylethoxymethyl)isoquinolin-1-one is sourced from PubChem (CID 153301425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).