tert-butyl N-[(3S,6S,9R,9aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate

C32H46N2O4Si — CID 11203661

IUPACtert-butyl N-[(3S,6S,9R,9aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate
SMILESC[C@@H]1CC[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N2C(=O)[C@@H](NC(=O)OC(C)(C)C)CC[C@@H]12
InChIInChI=1S/C32H46N2O4Si/c1-23-18-19-24(34-28(23)21-20-27(29(34)35)33-30(36)38-31(2,3)4)22-37-39(32(5,6)7,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-17,23-24,27-28H,18-22H2,1-7H3,(H,33,36)/t23-,24+,27+,28+/m1/s1
InChIKeyFNYLXQBORRICBH-JGPKDBRGSA-N
MW550.82 g/mol
LogP5.25
Rot. Bonds6

About tert-butyl N-[(3S,6S,9R,9aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate

tert-butyl N-[(3S,6S,9R,9aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate (PubChem CID 11203661) has the molecular formula C32H46N2O4Si and a molecular weight of 550.82 g/mol. Its IUPAC name is tert-butyl N-[(3S,6S,9R,9aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,6S,9R,9aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate
PubChem CID11203661
Molecular FormulaC32H46N2O4Si
Molecular Weight550.82 g/mol
Exact Mass550.32
IUPAC Nametert-butyl N-[(3S,6S,9R,9aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate
SMILESC[C@@H]1CC[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N2C(=O)[C@@H](NC(=O)OC(C)(C)C)CC[C@@H]12
InChIInChI=1S/C32H46N2O4Si/c1-23-18-19-24(34-28(23)21-20-27(29(34)35)33-30(36)38-31(2,3)4)22-37-39(32(5,6)7,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-17,23-24,27-28H,18-22H2,1-7H3,(H,33,36)/t23-,24+,27+,28+/m1/s1
InChIKeyFNYLXQBORRICBH-JGPKDBRGSA-N
XLogP5.25
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.82
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3S,6S,9R,9aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,6S,9R,9aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,6S,9R,9aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate (CID 11203661) is tert-butyl N-[(3S,6S,9R,9aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,6S,9R,9aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,6S,9R,9aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate is C[C@@H]1CC[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N2C(=O)[C@@H](NC(=O)OC(C)(C)C)CC[C@@H]12.
What is the InChIKey of tert-butyl N-[(3S,6S,9R,9aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate?
The InChIKey is FNYLXQBORRICBH-JGPKDBRGSA-N. The full InChI is InChI=1S/C32H46N2O4Si/c1-23-18-19-24(34-28(23)21-20-27(29(34)35)33-30(36)38-31(2,3)4)22-37-39(32(5,6)7,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-17,23-24,27-28H,18-22H2,1-7H3,(H,33,36)/t23-,24+,27+,28+/m1/s1.
What are the key properties of tert-butyl N-[(3S,6S,9R,9aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate?
tert-butyl N-[(3S,6S,9R,9aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate has a molecular weight of 550.82 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,6S,9R,9aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate is sourced from PubChem (CID 11203661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).