4a-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(cyclopropylmethyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one

C25H39NO2Si — CID 57325062

IUPAC4a-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(cyclopropylmethyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
SMILESCC(C)(C)[Si](C)(C)Oc1cccc(C23CCN(CC4CC4)CC2CCC(=O)C3)c1
InChIInChI=1S/C25H39NO2Si/c1-24(2,3)29(4,5)28-23-8-6-7-20(15-23)25-13-14-26(17-19-9-10-19)18-21(25)11-12-22(27)16-25/h6-8,15,19,21H,9-14,16-18H2,1-5H3
InChIKeyZIFUTAHHNNNCAO-UHFFFAOYSA-N
MW413.68 g/mol
LogP5.79
Rot. Bonds5

About 4a-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(cyclopropylmethyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one

4a-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(cyclopropylmethyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one (PubChem CID 57325062) has the molecular formula C25H39NO2Si and a molecular weight of 413.68 g/mol. Its IUPAC name is 4a-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(cyclopropylmethyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one.

Molecular Properties

Compound Name4a-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(cyclopropylmethyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
PubChem CID57325062
Molecular FormulaC25H39NO2Si
Molecular Weight413.68 g/mol
Exact Mass413.28
IUPAC Name4a-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(cyclopropylmethyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
SMILESCC(C)(C)[Si](C)(C)Oc1cccc(C23CCN(CC4CC4)CC2CCC(=O)C3)c1
InChIInChI=1S/C25H39NO2Si/c1-24(2,3)29(4,5)28-23-8-6-7-20(15-23)25-13-14-26(17-19-9-10-19)18-21(25)11-12-22(27)16-25/h6-8,15,19,21H,9-14,16-18H2,1-5H3
InChIKeyZIFUTAHHNNNCAO-UHFFFAOYSA-N
XLogP5.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.68
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4a-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(cyclopropylmethyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one?
The IUPAC name of 4a-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(cyclopropylmethyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one (CID 57325062) is 4a-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(cyclopropylmethyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one.
What is the SMILES notation for 4a-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(cyclopropylmethyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one?
The canonical SMILES for 4a-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(cyclopropylmethyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one is CC(C)(C)[Si](C)(C)Oc1cccc(C23CCN(CC4CC4)CC2CCC(=O)C3)c1.
What is the InChIKey of 4a-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(cyclopropylmethyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one?
The InChIKey is ZIFUTAHHNNNCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO2Si/c1-24(2,3)29(4,5)28-23-8-6-7-20(15-23)25-13-14-26(17-19-9-10-19)18-21(25)11-12-22(27)16-25/h6-8,15,19,21H,9-14,16-18H2,1-5H3.
What are the key properties of 4a-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(cyclopropylmethyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one?
4a-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(cyclopropylmethyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one has a molecular weight of 413.68 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(cyclopropylmethyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one is sourced from PubChem (CID 57325062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).