[(1S,4S,7aR)-1-isoquinolin-7-yl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane

C25H37NOSi — CID 102234167

IUPAC[(1S,4S,7aR)-1-isoquinolin-7-yl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC[C@@]2(C)C1CC[C@@H]2c1ccc2ccncc2c1
InChIInChI=1S/C25H37NOSi/c1-24(2,3)28(5,6)27-23-8-7-14-25(4)21(11-12-22(23)25)19-10-9-18-13-15-26-17-20(18)16-19/h9-10,13,15-17,21-23H,7-8,11-12,14H2,1-6H3/t21-,22?,23+,25-/m1/s1
InChIKeyRRLNFUSADURHMK-PRIDOCSUSA-N
MW395.66 g/mol
LogP7.31
Rot. Bonds3

About [(1S,4S,7aR)-1-isoquinolin-7-yl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane

[(1S,4S,7aR)-1-isoquinolin-7-yl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 102234167) has the molecular formula C25H37NOSi and a molecular weight of 395.66 g/mol. Its IUPAC name is [(1S,4S,7aR)-1-isoquinolin-7-yl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,4S,7aR)-1-isoquinolin-7-yl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
PubChem CID102234167
Molecular FormulaC25H37NOSi
Molecular Weight395.66 g/mol
Exact Mass395.26
IUPAC Name[(1S,4S,7aR)-1-isoquinolin-7-yl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC[C@@]2(C)C1CC[C@@H]2c1ccc2ccncc2c1
InChIInChI=1S/C25H37NOSi/c1-24(2,3)28(5,6)27-23-8-7-14-25(4)21(11-12-22(23)25)19-10-9-18-13-15-26-17-20(18)16-19/h9-10,13,15-17,21-23H,7-8,11-12,14H2,1-6H3/t21-,22?,23+,25-/m1/s1
InChIKeyRRLNFUSADURHMK-PRIDOCSUSA-N
XLogP7.31
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.66
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1S,4S,7aR)-1-isoquinolin-7-yl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Related Compounds

7-[(15S)-16-methyl-15-tetracyclo[9.7.0.03,8.012,16]octadecanyl]isoquinoline
CID 143949671
7-(16-methyl-15-tetracyclo[9.7.0.03,8.012,16]octadec-2-enyl)isoquinoline
CID 129309698
2-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol
CID 58906178
[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate
CID 15168730
[(1R,3aR,4S,7aR)-7a-methyl-1-pent-4-yn-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
CID 174105626
1-[(3S,5S)-5-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-methyloxolan-3-yl]-2-methylpropan-2-ol
CID 67998305
(2R)-2-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal
CID 102024165
tert-butyl-[[(4S)-1-[(2R)-1-iodopropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy]-dimethylsilane
CID 58672922
2-[3-[(2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]sulfanylphenyl]propan-2-ol
CID 10719392
(1S,2R,5S,14R,16R)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-8-en-14-amine
CID 139294723
tert-butyl-[[(1R,3R,4R,8S,9R,11E)-8-[tert-butyl(dimethyl)silyl]oxy-4,15,15-trimethyl-3-tricyclo[10.2.1.04,9]pentadec-11-enyl]oxy]-dimethylsilane
CID 99772226
[(1R,3aR,4S,7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
CID 67747448

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,7aR)-1-isoquinolin-7-yl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,4S,7aR)-1-isoquinolin-7-yl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane (CID 102234167) is [(1S,4S,7aR)-1-isoquinolin-7-yl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S,4S,7aR)-1-isoquinolin-7-yl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,4S,7aR)-1-isoquinolin-7-yl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)O[C@H]1CCC[C@@]2(C)C1CC[C@@H]2c1ccc2ccncc2c1.
What is the InChIKey of [(1S,4S,7aR)-1-isoquinolin-7-yl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is RRLNFUSADURHMK-PRIDOCSUSA-N. The full InChI is InChI=1S/C25H37NOSi/c1-24(2,3)28(5,6)27-23-8-7-14-25(4)21(11-12-22(23)25)19-10-9-18-13-15-26-17-20(18)16-19/h9-10,13,15-17,21-23H,7-8,11-12,14H2,1-6H3/t21-,22?,23+,25-/m1/s1.
What are the key properties of [(1S,4S,7aR)-1-isoquinolin-7-yl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
[(1S,4S,7aR)-1-isoquinolin-7-yl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 395.66 g/mol, XLogP of 7.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,7aR)-1-isoquinolin-7-yl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 102234167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).