(6S,8aR,12aS,13aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6,8a,9,10,12a,13,13a-octahydroisoquinolino[2,1-b]isoquinolin-8-one

C24H35NO2Si — CID 10363445

IUPAC(6S,8aR,12aS,13aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6,8a,9,10,12a,13,13a-octahydroisoquinolino[2,1-b]isoquinolin-8-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1Cc2ccccc2[C@H]2C[C@H]3C=CCC[C@H]3C(=O)N12
InChIInChI=1S/C24H35NO2Si/c1-24(2,3)28(4,5)27-16-19-14-17-10-6-8-12-20(17)22-15-18-11-7-9-13-21(18)23(26)25(19)22/h6-8,10-12,18-19,21-22H,9,13-16H2,1-5H3/t18-,19+,21-,22-/m1/s1
InChIKeyHFKCQRGMELUIPQ-NPDDRXJXSA-N
MW397.64 g/mol
LogP5.49
Rot. Bonds3

About (6S,8aR,12aS,13aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6,8a,9,10,12a,13,13a-octahydroisoquinolino[2,1-b]isoquinolin-8-one

(6S,8aR,12aS,13aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6,8a,9,10,12a,13,13a-octahydroisoquinolino[2,1-b]isoquinolin-8-one (PubChem CID 10363445) has the molecular formula C24H35NO2Si and a molecular weight of 397.64 g/mol. Its IUPAC name is (6S,8aR,12aS,13aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6,8a,9,10,12a,13,13a-octahydroisoquinolino[2,1-b]isoquinolin-8-one.

Molecular Properties

Compound Name(6S,8aR,12aS,13aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6,8a,9,10,12a,13,13a-octahydroisoquinolino[2,1-b]isoquinolin-8-one
PubChem CID10363445
Molecular FormulaC24H35NO2Si
Molecular Weight397.64 g/mol
Exact Mass397.24
IUPAC Name(6S,8aR,12aS,13aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6,8a,9,10,12a,13,13a-octahydroisoquinolino[2,1-b]isoquinolin-8-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1Cc2ccccc2[C@H]2C[C@H]3C=CCC[C@H]3C(=O)N12
InChIInChI=1S/C24H35NO2Si/c1-24(2,3)28(4,5)27-16-19-14-17-10-6-8-12-20(17)22-15-18-11-7-9-13-21(18)23(26)25(19)22/h6-8,10-12,18-19,21-22H,9,13-16H2,1-5H3/t18-,19+,21-,22-/m1/s1
InChIKeyHFKCQRGMELUIPQ-NPDDRXJXSA-N
XLogP5.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.64
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6S,8aR,12aS,13aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6,8a,9,10,12a,13,13a-octahydroisoquinolino[2,1-b]isoquinolin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,8aR,12aS,13aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6,8a,9,10,12a,13,13a-octahydroisoquinolino[2,1-b]isoquinolin-8-one?
The IUPAC name of (6S,8aR,12aS,13aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6,8a,9,10,12a,13,13a-octahydroisoquinolino[2,1-b]isoquinolin-8-one (CID 10363445) is (6S,8aR,12aS,13aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6,8a,9,10,12a,13,13a-octahydroisoquinolino[2,1-b]isoquinolin-8-one.
What is the SMILES notation for (6S,8aR,12aS,13aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6,8a,9,10,12a,13,13a-octahydroisoquinolino[2,1-b]isoquinolin-8-one?
The canonical SMILES for (6S,8aR,12aS,13aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6,8a,9,10,12a,13,13a-octahydroisoquinolino[2,1-b]isoquinolin-8-one is CC(C)(C)[Si](C)(C)OC[C@@H]1Cc2ccccc2[C@H]2C[C@H]3C=CCC[C@H]3C(=O)N12.
What is the InChIKey of (6S,8aR,12aS,13aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6,8a,9,10,12a,13,13a-octahydroisoquinolino[2,1-b]isoquinolin-8-one?
The InChIKey is HFKCQRGMELUIPQ-NPDDRXJXSA-N. The full InChI is InChI=1S/C24H35NO2Si/c1-24(2,3)28(4,5)27-16-19-14-17-10-6-8-12-20(17)22-15-18-11-7-9-13-21(18)23(26)25(19)22/h6-8,10-12,18-19,21-22H,9,13-16H2,1-5H3/t18-,19+,21-,22-/m1/s1.
What are the key properties of (6S,8aR,12aS,13aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6,8a,9,10,12a,13,13a-octahydroisoquinolino[2,1-b]isoquinolin-8-one?
(6S,8aR,12aS,13aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6,8a,9,10,12a,13,13a-octahydroisoquinolino[2,1-b]isoquinolin-8-one has a molecular weight of 397.64 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8aR,12aS,13aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6,8a,9,10,12a,13,13a-octahydroisoquinolino[2,1-b]isoquinolin-8-one is sourced from PubChem (CID 10363445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).