tert-butyl N-[(3S,6S,9S,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 11398749

IUPACtert-butyl N-[(3S,6S,9S,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-/m0/s1
InChIKeyFNYLXQBORRICBH-LSGCGUROSA-N
MW550.82 g/mol
LogP5.25
Rot. Bonds6

About tert-butyl N-[(3S,6S,9S,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,9S,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 11398749) has the molecular formula C32H46N2O4Si and a molecular weight of 550.82 g/mol. Its IUPAC name is tert-butyl N-[(3S,6S,9S,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,9S,9aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate
PubChem CID11398749
Molecular FormulaC32H46N2O4Si
Molecular Weight550.82 g/mol
Exact Mass550.32
IUPAC Nametert-butyl N-[(3S,6S,9S,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-/m0/s1
InChIKeyFNYLXQBORRICBH-LSGCGUROSA-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,9S,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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[[(2R,4S,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoate
CID 44328473
tert-butyl N-[(1S,2S,4R)-1,4-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-5-[[(1S)-1-carbamoyl-2-methyl-propyl]amino]-5-oxo-pentyl]carbamate
CID 453547
tert-butyl N-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(2S)-3-methyl-1-[4-(methylamino)piperidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate
CID 53668409
tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(2S,3S)-3-methyl-1-oxo-1-(4-oxopiperidin-1-yl)pentan-2-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate
CID 53775471
tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(2S,3S)-3-methyl-1-[4-(methylamino)piperidin-1-yl]-1-oxopentan-2-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate
CID 53803778
[4-[3-[4-[[2-[(2-Methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate
CID 54020752
tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(2S)-1-[4-(ethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate
CID 54035745
tert-butyl N-[(2S,3R,5S)-5-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 54076002
tert-butyl N-[(2S,5R)-5-[butyl(dimethyl)silyl]oxy-6-[[(1S)-1-cyclohexyl-2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]amino]-6-oxo-1-phenyl-5-[(4-tritiophenyl)methyl]hexan-2-yl]carbamate
CID 54088672
tert-butyl N-[(2S,3R,5S)-5-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 54222195
tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylhexanoyl]-N-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]carbamate
CID 54264990
tert-butyl N-[(2S,5R)-5-[butyl(dimethyl)silyl]oxy-6-[[(1S)-1-cyclohexyl-2-[4-(2-methoxyethylamino)piperidin-1-yl]-2-oxoethyl]amino]-6-oxo-1-phenyl-5-[(4-tritiophenyl)methyl]hexan-2-yl]carbamate
CID 54439845

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,6S,9S,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,9S,9aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate (CID 11398749) is tert-butyl N-[(3S,6S,9S,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,9S,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,9S,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,9S,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-LSGCGUROSA-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-/m0/s1.
What are the key properties of tert-butyl N-[(3S,6S,9S,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,9S,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,9S,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 11398749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).