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

C25H39NO4Si — CID 140946941

IUPACethyl (2S)-2-[2-(cyclohexylmethyl)-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(CC1CCCCC1)C(=O)C2
InChIInChI=1S/C25H39NO4Si/c1-7-30-25(29)23(28)22-16(2)19-13-21(27)26(14-18-11-9-8-10-12-18)15-20(19)17(3)24(22)31(4,5)6/h18,23,28H,7-15H2,1-6H3/t23-/m0/s1
InChIKeyZLDVUCMNSHFBOH-QHCPKHFHSA-N
MW445.68 g/mol
LogP3.91
Rot. Bonds6

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

ethyl (2S)-2-[2-(cyclohexylmethyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate (PubChem CID 140946941) has the molecular formula C25H39NO4Si and a molecular weight of 445.68 g/mol. Its IUPAC name is ethyl (2S)-2-[2-(cyclohexylmethyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl (2S)-2-[2-(cyclohexylmethyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate
PubChem CID140946941
Molecular FormulaC25H39NO4Si
Molecular Weight445.68 g/mol
Exact Mass445.26
IUPAC Nameethyl (2S)-2-[2-(cyclohexylmethyl)-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(CC1CCCCC1)C(=O)C2
InChIInChI=1S/C25H39NO4Si/c1-7-30-25(29)23(28)22-16(2)19-13-21(27)26(14-18-11-9-8-10-12-18)15-20(19)17(3)24(22)31(4,5)6/h18,23,28H,7-15H2,1-6H3/t23-/m0/s1
InChIKeyZLDVUCMNSHFBOH-QHCPKHFHSA-N
XLogP3.91
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.68
LogP ≤ 53.91
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-(cyclohexylmethyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate?
The IUPAC name of ethyl (2S)-2-[2-(cyclohexylmethyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate (CID 140946941) is ethyl (2S)-2-[2-(cyclohexylmethyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate.
What is the SMILES notation for ethyl (2S)-2-[2-(cyclohexylmethyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate?
The canonical SMILES for ethyl (2S)-2-[2-(cyclohexylmethyl)-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(CC1CCCCC1)C(=O)C2.
What is the InChIKey of ethyl (2S)-2-[2-(cyclohexylmethyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate?
The InChIKey is ZLDVUCMNSHFBOH-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H39NO4Si/c1-7-30-25(29)23(28)22-16(2)19-13-21(27)26(14-18-11-9-8-10-12-18)15-20(19)17(3)24(22)31(4,5)6/h18,23,28H,7-15H2,1-6H3/t23-/m0/s1.
What are the key properties of ethyl (2S)-2-[2-(cyclohexylmethyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate?
ethyl (2S)-2-[2-(cyclohexylmethyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate has a molecular weight of 445.68 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[2-(cyclohexylmethyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate is sourced from PubChem (CID 140946941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).