3-[3-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C41H54N6O4Si — CID 23873945

IUPAC3-[3-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1ccc([Si](C)(C)[C@H]2[C@H](C)[C@H](CCc3cccc(N4CN(c5ccccc5)C5(CCNCC5)C4=O)c3)O[C@@H]2CCn2cc(CCO)nn2)cc1
InChIInChI=1S/C41H54N6O4Si/c1-30-37(51-38(19-25-45-28-32(20-26-48)43-44-45)39(30)52(3,4)36-16-14-35(50-2)15-17-36)18-13-31-9-8-12-34(27-31)46-29-47(33-10-6-5-7-11-33)41(40(46)49)21-23-42-24-22-41/h5-12,14-17,27-28,30,37-39,42,48H,13,18-26,29H2,1-4H3/t30-,37+,38-,39+/m1/s1
InChIKeyFGKMHWAFUNSSLR-PESMOUBKSA-N
MW723.01 g/mol
LogP5.17
Rot. Bonds13

About 3-[3-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

3-[3-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 23873945) has the molecular formula C41H54N6O4Si and a molecular weight of 723.01 g/mol. Its IUPAC name is 3-[3-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name3-[3-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID23873945
Molecular FormulaC41H54N6O4Si
Molecular Weight723.01 g/mol
Exact Mass722.40
IUPAC Name3-[3-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1ccc([Si](C)(C)[C@H]2[C@H](C)[C@H](CCc3cccc(N4CN(c5ccccc5)C5(CCNCC5)C4=O)c3)O[C@@H]2CCn2cc(CCO)nn2)cc1
InChIInChI=1S/C41H54N6O4Si/c1-30-37(51-38(19-25-45-28-32(20-26-48)43-44-45)39(30)52(3,4)36-16-14-35(50-2)15-17-36)18-13-31-9-8-12-34(27-31)46-29-47(33-10-6-5-7-11-33)41(40(46)49)21-23-42-24-22-41/h5-12,14-17,27-28,30,37-39,42,48H,13,18-26,29H2,1-4H3/t30-,37+,38-,39+/m1/s1
InChIKeyFGKMHWAFUNSSLR-PESMOUBKSA-N
XLogP5.17
TPSA104.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.01
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[3-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one with MolForge

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Related Compounds

3-[3-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 23817402
methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate
CID 23900249
N-[3-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide
CID 23957622
N-[3-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-4-methoxybenzamide
CID 23846019
(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23901237
3-[4-[2-[(2S,3R,4S,5R)-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 23929865
3-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 23817375
2-[3-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1H-indazol-3-one
CID 23788523
2-[1-[2-[(2R,3S,4R,5S)-5-heptyl-3-[(4-methoxyphenyl)-dimethylsilyl]-4-methyloxolan-2-yl]ethyl]triazol-4-yl]ethanol
CID 23788518
5-[3-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one
CID 23788602
N-[4-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperidine-3-carboxamide
CID 23929816
(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 44511206

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 3-[3-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 23873945) is 3-[3-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 3-[3-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 3-[3-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is COc1ccc([Si](C)(C)[C@H]2[C@H](C)[C@H](CCc3cccc(N4CN(c5ccccc5)C5(CCNCC5)C4=O)c3)O[C@@H]2CCn2cc(CCO)nn2)cc1.
What is the InChIKey of 3-[3-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is FGKMHWAFUNSSLR-PESMOUBKSA-N. The full InChI is InChI=1S/C41H54N6O4Si/c1-30-37(51-38(19-25-45-28-32(20-26-48)43-44-45)39(30)52(3,4)36-16-14-35(50-2)15-17-36)18-13-31-9-8-12-34(27-31)46-29-47(33-10-6-5-7-11-33)41(40(46)49)21-23-42-24-22-41/h5-12,14-17,27-28,30,37-39,42,48H,13,18-26,29H2,1-4H3/t30-,37+,38-,39+/m1/s1.
What are the key properties of 3-[3-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
3-[3-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 723.01 g/mol, XLogP of 5.17, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 23873945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).