(2S)-1-benzyl-2-[(1R)-1-trimethylsilylethyl]-2,6,7,8-tetrahydroquinolin-5-one

C21H29NOSi — CID 122401994

IUPAC(2S)-1-benzyl-2-[(1R)-1-trimethylsilylethyl]-2,6,7,8-tetrahydroquinolin-5-one
SMILESC[C@H]([C@@H]1C=CC2=C(CCCC2=O)N1Cc1ccccc1)[Si](C)(C)C
InChIInChI=1S/C21H29NOSi/c1-16(24(2,3)4)19-14-13-18-20(11-8-12-21(18)23)22(19)15-17-9-6-5-7-10-17/h5-7,9-10,13-14,16,19H,8,11-12,15H2,1-4H3/t16-,19+/m1/s1
InChIKeyCZBLYWFQHIHBOA-APWZRJJASA-N
MW339.55 g/mol
LogP5.16
Rot. Bonds4

About (2S)-1-benzyl-2-[(1R)-1-trimethylsilylethyl]-2,6,7,8-tetrahydroquinolin-5-one

(2S)-1-benzyl-2-[(1R)-1-trimethylsilylethyl]-2,6,7,8-tetrahydroquinolin-5-one (PubChem CID 122401994) has the molecular formula C21H29NOSi and a molecular weight of 339.55 g/mol. Its IUPAC name is (2S)-1-benzyl-2-[(1R)-1-trimethylsilylethyl]-2,6,7,8-tetrahydroquinolin-5-one.

Molecular Properties

Compound Name(2S)-1-benzyl-2-[(1R)-1-trimethylsilylethyl]-2,6,7,8-tetrahydroquinolin-5-one
PubChem CID122401994
Molecular FormulaC21H29NOSi
Molecular Weight339.55 g/mol
Exact Mass339.20
IUPAC Name(2S)-1-benzyl-2-[(1R)-1-trimethylsilylethyl]-2,6,7,8-tetrahydroquinolin-5-one
SMILESC[C@H]([C@@H]1C=CC2=C(CCCC2=O)N1Cc1ccccc1)[Si](C)(C)C
InChIInChI=1S/C21H29NOSi/c1-16(24(2,3)4)19-14-13-18-20(11-8-12-21(18)23)22(19)15-17-9-6-5-7-10-17/h5-7,9-10,13-14,16,19H,8,11-12,15H2,1-4H3/t16-,19+/m1/s1
InChIKeyCZBLYWFQHIHBOA-APWZRJJASA-N
XLogP5.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.55
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzyl-2-[(1R)-1-trimethylsilylethyl]-2,6,7,8-tetrahydroquinolin-5-one?
The IUPAC name of (2S)-1-benzyl-2-[(1R)-1-trimethylsilylethyl]-2,6,7,8-tetrahydroquinolin-5-one (CID 122401994) is (2S)-1-benzyl-2-[(1R)-1-trimethylsilylethyl]-2,6,7,8-tetrahydroquinolin-5-one.
What is the SMILES notation for (2S)-1-benzyl-2-[(1R)-1-trimethylsilylethyl]-2,6,7,8-tetrahydroquinolin-5-one?
The canonical SMILES for (2S)-1-benzyl-2-[(1R)-1-trimethylsilylethyl]-2,6,7,8-tetrahydroquinolin-5-one is C[C@H]([C@@H]1C=CC2=C(CCCC2=O)N1Cc1ccccc1)[Si](C)(C)C.
What is the InChIKey of (2S)-1-benzyl-2-[(1R)-1-trimethylsilylethyl]-2,6,7,8-tetrahydroquinolin-5-one?
The InChIKey is CZBLYWFQHIHBOA-APWZRJJASA-N. The full InChI is InChI=1S/C21H29NOSi/c1-16(24(2,3)4)19-14-13-18-20(11-8-12-21(18)23)22(19)15-17-9-6-5-7-10-17/h5-7,9-10,13-14,16,19H,8,11-12,15H2,1-4H3/t16-,19+/m1/s1.
What are the key properties of (2S)-1-benzyl-2-[(1R)-1-trimethylsilylethyl]-2,6,7,8-tetrahydroquinolin-5-one?
(2S)-1-benzyl-2-[(1R)-1-trimethylsilylethyl]-2,6,7,8-tetrahydroquinolin-5-one has a molecular weight of 339.55 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzyl-2-[(1R)-1-trimethylsilylethyl]-2,6,7,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 122401994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).