ethyl (2S)-2-(2-cyclohexyl-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl)-2-hydroxyacetate

C24H37NO4Si — CID 140946980

IUPACethyl (2S)-2-(2-cyclohexyl-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl)-2-hydroxyacetate
SMILESCCOC(=O)[C@@H](O)c1c(C)c2c(c(C)c1[Si](C)(C)C)CN(C1CCCCC1)C(=O)C2
InChIInChI=1S/C24H37NO4Si/c1-7-29-24(28)22(27)21-15(2)18-13-20(26)25(17-11-9-8-10-12-17)14-19(18)16(3)23(21)30(4,5)6/h17,22,27H,7-14H2,1-6H3/t22-/m0/s1
InChIKeyUFDKXCIPTDHYBR-QFIPXVFZSA-N
MW431.65 g/mol
LogP3.66
Rot. Bonds5

About ethyl (2S)-2-(2-cyclohexyl-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl)-2-hydroxyacetate

ethyl (2S)-2-(2-cyclohexyl-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl)-2-hydroxyacetate (PubChem CID 140946980) has the molecular formula C24H37NO4Si and a molecular weight of 431.65 g/mol. Its IUPAC name is ethyl (2S)-2-(2-cyclohexyl-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl (2S)-2-(2-cyclohexyl-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl)-2-hydroxyacetate
PubChem CID140946980
Molecular FormulaC24H37NO4Si
Molecular Weight431.65 g/mol
Exact Mass431.25
IUPAC Nameethyl (2S)-2-(2-cyclohexyl-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl)-2-hydroxyacetate
SMILESCCOC(=O)[C@@H](O)c1c(C)c2c(c(C)c1[Si](C)(C)C)CN(C1CCCCC1)C(=O)C2
InChIInChI=1S/C24H37NO4Si/c1-7-29-24(28)22(27)21-15(2)18-13-20(26)25(17-11-9-8-10-12-17)14-19(18)16(3)23(21)30(4,5)6/h17,22,27H,7-14H2,1-6H3/t22-/m0/s1
InChIKeyUFDKXCIPTDHYBR-QFIPXVFZSA-N
XLogP3.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.65
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl (2S)-2-(2-cyclohexyl-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl)-2-hydroxyacetate?
The IUPAC name of ethyl (2S)-2-(2-cyclohexyl-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl)-2-hydroxyacetate (CID 140946980) is ethyl (2S)-2-(2-cyclohexyl-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl)-2-hydroxyacetate.
What is the SMILES notation for ethyl (2S)-2-(2-cyclohexyl-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl)-2-hydroxyacetate?
The canonical SMILES for ethyl (2S)-2-(2-cyclohexyl-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl)-2-hydroxyacetate is CCOC(=O)[C@@H](O)c1c(C)c2c(c(C)c1[Si](C)(C)C)CN(C1CCCCC1)C(=O)C2.
What is the InChIKey of ethyl (2S)-2-(2-cyclohexyl-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl)-2-hydroxyacetate?
The InChIKey is UFDKXCIPTDHYBR-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H37NO4Si/c1-7-29-24(28)22(27)21-15(2)18-13-20(26)25(17-11-9-8-10-12-17)14-19(18)16(3)23(21)30(4,5)6/h17,22,27H,7-14H2,1-6H3/t22-/m0/s1.
What are the key properties of ethyl (2S)-2-(2-cyclohexyl-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl)-2-hydroxyacetate?
ethyl (2S)-2-(2-cyclohexyl-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl)-2-hydroxyacetate has a molecular weight of 431.65 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(2-cyclohexyl-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl)-2-hydroxyacetate is sourced from PubChem (CID 140946980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).