2-[(2S,3R,4S,5R)-5-heptyl-3-[hydroxy(dimethyl)silyl]-4-methyloxolan-2-yl]-1-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C26H43NO4Si — CID 23957613

IUPAC2-[(2S,3R,4S,5R)-5-heptyl-3-[hydroxy(dimethyl)silyl]-4-methyloxolan-2-yl]-1-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCCCCCCC[C@H]1O[C@@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)[C@H]([Si](C)(C)O)[C@H]1C
InChIInChI=1S/C26H43NO4Si/c1-5-6-7-8-9-14-23-19(2)26(32(3,4)30)24(31-23)16-25(29)27-17-21-13-11-10-12-20(21)15-22(27)18-28/h10-13,19,22-24,26,28,30H,5-9,14-18H2,1-4H3/t19-,22-,23+,24-,26+/m0/s1
InChIKeyNHMJHMDFSCZLKH-DIPFOELRSA-N
MW461.72 g/mol
LogP4.65
Rot. Bonds10

About 2-[(2S,3R,4S,5R)-5-heptyl-3-[hydroxy(dimethyl)silyl]-4-methyloxolan-2-yl]-1-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-[(2S,3R,4S,5R)-5-heptyl-3-[hydroxy(dimethyl)silyl]-4-methyloxolan-2-yl]-1-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 23957613) has the molecular formula C26H43NO4Si and a molecular weight of 461.72 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5R)-5-heptyl-3-[hydroxy(dimethyl)silyl]-4-methyloxolan-2-yl]-1-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-[(2S,3R,4S,5R)-5-heptyl-3-[hydroxy(dimethyl)silyl]-4-methyloxolan-2-yl]-1-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID23957613
Molecular FormulaC26H43NO4Si
Molecular Weight461.72 g/mol
Exact Mass461.30
IUPAC Name2-[(2S,3R,4S,5R)-5-heptyl-3-[hydroxy(dimethyl)silyl]-4-methyloxolan-2-yl]-1-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCCCCCCC[C@H]1O[C@@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)[C@H]([Si](C)(C)O)[C@H]1C
InChIInChI=1S/C26H43NO4Si/c1-5-6-7-8-9-14-23-19(2)26(32(3,4)30)24(31-23)16-25(29)27-17-21-13-11-10-12-20(21)15-22(27)18-28/h10-13,19,22-24,26,28,30H,5-9,14-18H2,1-4H3/t19-,22-,23+,24-,26+/m0/s1
InChIKeyNHMJHMDFSCZLKH-DIPFOELRSA-N
XLogP4.65
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.72
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1H-indazol-3-one
CID 23929922
4-amino-N-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide
CID 23817493
(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[3-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]oxane-2-carboxamide
CID 23929926
N-[4-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperidine-3-carboxamide
CID 23759592
N-[3-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperidine-3-carboxamide
CID 23985494
4-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1,4-benzoxazin-3-one
CID 23985485
2-[(2R,3S,4R,5S)-3-[hydroxy(dimethyl)silyl]-4-methyl-5-(2-phenylethyl)oxolan-2-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 23929872
3-[3-[2-[(2S,3R,4S,5R)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1,3-oxazolidin-2-one
CID 23985483
1-[4-[2-[(2S,3R,4S,5R)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperazin-2-one
CID 23985481
3-[3-[2-[(2R,3S,4R,5S)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1,3-oxazolidin-2-one
CID 23759650
butyl (3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 145027243
2-[3-[2-[(2R,3S,4R,5S)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one
CID 23985532

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5R)-5-heptyl-3-[hydroxy(dimethyl)silyl]-4-methyloxolan-2-yl]-1-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-[(2S,3R,4S,5R)-5-heptyl-3-[hydroxy(dimethyl)silyl]-4-methyloxolan-2-yl]-1-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 23957613) is 2-[(2S,3R,4S,5R)-5-heptyl-3-[hydroxy(dimethyl)silyl]-4-methyloxolan-2-yl]-1-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-[(2S,3R,4S,5R)-5-heptyl-3-[hydroxy(dimethyl)silyl]-4-methyloxolan-2-yl]-1-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-[(2S,3R,4S,5R)-5-heptyl-3-[hydroxy(dimethyl)silyl]-4-methyloxolan-2-yl]-1-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CCCCCCC[C@H]1O[C@@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)[C@H]([Si](C)(C)O)[C@H]1C.
What is the InChIKey of 2-[(2S,3R,4S,5R)-5-heptyl-3-[hydroxy(dimethyl)silyl]-4-methyloxolan-2-yl]-1-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is NHMJHMDFSCZLKH-DIPFOELRSA-N. The full InChI is InChI=1S/C26H43NO4Si/c1-5-6-7-8-9-14-23-19(2)26(32(3,4)30)24(31-23)16-25(29)27-17-21-13-11-10-12-20(21)15-22(27)18-28/h10-13,19,22-24,26,28,30H,5-9,14-18H2,1-4H3/t19-,22-,23+,24-,26+/m0/s1.
What are the key properties of 2-[(2S,3R,4S,5R)-5-heptyl-3-[hydroxy(dimethyl)silyl]-4-methyloxolan-2-yl]-1-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-[(2S,3R,4S,5R)-5-heptyl-3-[hydroxy(dimethyl)silyl]-4-methyloxolan-2-yl]-1-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 461.72 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,5R)-5-heptyl-3-[hydroxy(dimethyl)silyl]-4-methyloxolan-2-yl]-1-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 23957613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).