(1S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,3,3a,4,5,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinolin-6-one

C30H39NO2Si — CID 11225259

IUPAC(1S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,3,3a,4,5,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinolin-6-one
SMILESCC(C)(C)[Si](OCC[C@@H]1CCC2CCC3=C(CCCC3=O)N21)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H39NO2Si/c1-30(2,3)34(25-11-6-4-7-12-25,26-13-8-5-9-14-26)33-22-21-24-18-17-23-19-20-27-28(31(23)24)15-10-16-29(27)32/h4-9,11-14,23-24H,10,15-22H2,1-3H3/t23?,24-/m0/s1
InChIKeyJPTXMPXCFHYZNO-CGAIIQECSA-N
MW473.73 g/mol
LogP5.59
Rot. Bonds6

About (1S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,3,3a,4,5,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinolin-6-one

(1S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,3,3a,4,5,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinolin-6-one (PubChem CID 11225259) has the molecular formula C30H39NO2Si and a molecular weight of 473.73 g/mol. Its IUPAC name is (1S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,3,3a,4,5,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinolin-6-one.

Molecular Properties

Compound Name(1S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,3,3a,4,5,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinolin-6-one
PubChem CID11225259
Molecular FormulaC30H39NO2Si
Molecular Weight473.73 g/mol
Exact Mass473.28
IUPAC Name(1S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,3,3a,4,5,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinolin-6-one
SMILESCC(C)(C)[Si](OCC[C@@H]1CCC2CCC3=C(CCCC3=O)N21)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H39NO2Si/c1-30(2,3)34(25-11-6-4-7-12-25,26-13-8-5-9-14-26)33-22-21-24-18-17-23-19-20-27-28(31(23)24)15-10-16-29(27)32/h4-9,11-14,23-24H,10,15-22H2,1-3H3/t23?,24-/m0/s1
InChIKeyJPTXMPXCFHYZNO-CGAIIQECSA-N
XLogP5.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.73
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,3,3a,4,5,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinolin-6-one with MolForge

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Related Compounds

(4aS,7R)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one
CID 73293002
4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one
CID 23254557
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-one
CID 14862243
methyl 3-[2-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-6-oxocyclohexen-1-yl]propanoate
CID 25228856
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohex-2-en-1-one
CID 86086582
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxopyrrolidine-1-carboxylic acid
CID 22169739
tert-butyl-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyldisulfanyl]ethoxy]-diphenylsilane
CID 54264356
2-[tert-butyl(diphenyl)silyl]oxy-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]ethanamine
CID 11146292
5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-one
CID 58011546
(3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 11112628
4-[(2S,3R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-1-ol
CID 54762861
methyl (2S,3R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(1,3-dithiolan-2-yl)-3-(methoxymethoxy)piperidine-1-carboxylate
CID 10918999

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,3,3a,4,5,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinolin-6-one?
The IUPAC name of (1S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,3,3a,4,5,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinolin-6-one (CID 11225259) is (1S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,3,3a,4,5,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinolin-6-one.
What is the SMILES notation for (1S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,3,3a,4,5,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinolin-6-one?
The canonical SMILES for (1S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,3,3a,4,5,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinolin-6-one is CC(C)(C)[Si](OCC[C@@H]1CCC2CCC3=C(CCCC3=O)N21)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,3,3a,4,5,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinolin-6-one?
The InChIKey is JPTXMPXCFHYZNO-CGAIIQECSA-N. The full InChI is InChI=1S/C30H39NO2Si/c1-30(2,3)34(25-11-6-4-7-12-25,26-13-8-5-9-14-26)33-22-21-24-18-17-23-19-20-27-28(31(23)24)15-10-16-29(27)32/h4-9,11-14,23-24H,10,15-22H2,1-3H3/t23?,24-/m0/s1.
What are the key properties of (1S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,3,3a,4,5,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinolin-6-one?
(1S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,3,3a,4,5,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinolin-6-one has a molecular weight of 473.73 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,3,3a,4,5,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinolin-6-one is sourced from PubChem (CID 11225259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).