N-[5,7-dimethyl-2-[4-(2-trimethylsilylethynyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3,3-dimethylbutanamide

C28H38N2OSi — CID 167387620

IUPACN-[5,7-dimethyl-2-[4-(2-trimethylsilylethynyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3,3-dimethylbutanamide
SMILESCc1cc2c(c(C)c1NC(=O)CC(C)(C)C)CCN(c1ccc(C#C[Si](C)(C)C)cc1)C2
InChIInChI=1S/C28H38N2OSi/c1-20-17-23-19-30(24-11-9-22(10-12-24)14-16-32(6,7)8)15-13-25(23)21(2)27(20)29-26(31)18-28(3,4)5/h9-12,17H,13,15,18-19H2,1-8H3,(H,29,31)
InChIKeyGUTNUHOLMXXNNU-UHFFFAOYSA-N
MW446.71 g/mol
LogP6.47
Rot. Bonds3

About N-[5,7-dimethyl-2-[4-(2-trimethylsilylethynyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3,3-dimethylbutanamide

N-[5,7-dimethyl-2-[4-(2-trimethylsilylethynyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3,3-dimethylbutanamide (PubChem CID 167387620) has the molecular formula C28H38N2OSi and a molecular weight of 446.71 g/mol. Its IUPAC name is N-[5,7-dimethyl-2-[4-(2-trimethylsilylethynyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[5,7-dimethyl-2-[4-(2-trimethylsilylethynyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3,3-dimethylbutanamide
PubChem CID167387620
Molecular FormulaC28H38N2OSi
Molecular Weight446.71 g/mol
Exact Mass446.28
IUPAC NameN-[5,7-dimethyl-2-[4-(2-trimethylsilylethynyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3,3-dimethylbutanamide
SMILESCc1cc2c(c(C)c1NC(=O)CC(C)(C)C)CCN(c1ccc(C#C[Si](C)(C)C)cc1)C2
InChIInChI=1S/C28H38N2OSi/c1-20-17-23-19-30(24-11-9-22(10-12-24)14-16-32(6,7)8)15-13-25(23)21(2)27(20)29-26(31)18-28(3,4)5/h9-12,17H,13,15,18-19H2,1-8H3,(H,29,31)
InChIKeyGUTNUHOLMXXNNU-UHFFFAOYSA-N
XLogP6.47
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.71
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5,7-dimethyl-2-[4-(2-trimethylsilylethynyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[5,7-dimethyl-2-[4-(2-trimethylsilylethynyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3,3-dimethylbutanamide (CID 167387620) is N-[5,7-dimethyl-2-[4-(2-trimethylsilylethynyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[5,7-dimethyl-2-[4-(2-trimethylsilylethynyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[5,7-dimethyl-2-[4-(2-trimethylsilylethynyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3,3-dimethylbutanamide is Cc1cc2c(c(C)c1NC(=O)CC(C)(C)C)CCN(c1ccc(C#C[Si](C)(C)C)cc1)C2.
What is the InChIKey of N-[5,7-dimethyl-2-[4-(2-trimethylsilylethynyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3,3-dimethylbutanamide?
The InChIKey is GUTNUHOLMXXNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2OSi/c1-20-17-23-19-30(24-11-9-22(10-12-24)14-16-32(6,7)8)15-13-25(23)21(2)27(20)29-26(31)18-28(3,4)5/h9-12,17H,13,15,18-19H2,1-8H3,(H,29,31).
What are the key properties of N-[5,7-dimethyl-2-[4-(2-trimethylsilylethynyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3,3-dimethylbutanamide?
N-[5,7-dimethyl-2-[4-(2-trimethylsilylethynyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3,3-dimethylbutanamide has a molecular weight of 446.71 g/mol, XLogP of 6.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,7-dimethyl-2-[4-(2-trimethylsilylethynyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 167387620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).