[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[[(4aR,5R,7S,8aS)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-4-oxo-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate

C42H68N2O3Si — CID 57341372

IUPAC[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[[(4aR,5R,7S,8aS)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-4-oxo-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate
SMILESCC(C)[Si](C1=CN(C(=O)O[C@H]2CCCC[C@@H]2C(C)(C)c2ccccc2)[C@@H](C[C@H]2C[C@H](C)C[C@H]3[C@@H]2CCCN3C)CC1=O)(C(C)C)C(C)C
InChIInChI=1S/C42H68N2O3Si/c1-28(2)48(29(3)4,30(5)6)40-27-44(34(26-38(40)45)25-32-23-31(7)24-37-35(32)19-16-22-43(37)10)41(46)47-39-21-15-14-20-36(39)42(8,9)33-17-12-11-13-18-33/h11-13,17-18,27-32,34-37,39H,14-16,19-26H2,1-10H3/t31-,32+,34-,35+,36-,37-,39-/m0/s1
InChIKeyCTMKILMLQPPWDI-SHLHQEHKSA-N
MW677.10 g/mol
LogP10.55
Rot. Bonds9

About [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[[(4aR,5R,7S,8aS)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-4-oxo-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate

[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[[(4aR,5R,7S,8aS)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-4-oxo-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate (PubChem CID 57341372) has the molecular formula C42H68N2O3Si and a molecular weight of 677.10 g/mol. Its IUPAC name is [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[[(4aR,5R,7S,8aS)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-4-oxo-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Name[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[[(4aR,5R,7S,8aS)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-4-oxo-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate
PubChem CID57341372
Molecular FormulaC42H68N2O3Si
Molecular Weight677.10 g/mol
Exact Mass676.50
IUPAC Name[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[[(4aR,5R,7S,8aS)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-4-oxo-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate
SMILESCC(C)[Si](C1=CN(C(=O)O[C@H]2CCCC[C@@H]2C(C)(C)c2ccccc2)[C@@H](C[C@H]2C[C@H](C)C[C@H]3[C@@H]2CCCN3C)CC1=O)(C(C)C)C(C)C
InChIInChI=1S/C42H68N2O3Si/c1-28(2)48(29(3)4,30(5)6)40-27-44(34(26-38(40)45)25-32-23-31(7)24-37-35(32)19-16-22-43(37)10)41(46)47-39-21-15-14-20-36(39)42(8,9)33-17-12-11-13-18-33/h11-13,17-18,27-32,34-37,39H,14-16,19-26H2,1-10H3/t31-,32+,34-,35+,36-,37-,39-/m0/s1
InChIKeyCTMKILMLQPPWDI-SHLHQEHKSA-N
XLogP10.55
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.10
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[[(4aR,5R,7S,8aS)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-4-oxo-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate with MolForge

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Related Compounds

[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-[(2S)-5-oxooxolan-2-yl]-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate
CID 15400861
[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-4-oxo-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate
CID 100968199
[(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-[(1R)-2-oxo-1,3-bis(phenylmethoxy)propyl]-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate
CID 100968197
benzyl (2R)-2-[[(4aR,5S,7R,8aR)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-4-oxopiperidine-1-carboxylate
CID 50917124
[(1R,2S)-2-(2-propan-2-ylphenyl)cyclohexyl] (2S)-4-oxo-2-[(1S)-2-oxocyclobutyl]-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate
CID 10940745
[2-(2-phenylpropan-2-yl)cyclohexyl] (2R,4S)-2-[dimethyl(phenyl)silyl]-4-hydroxy-3,4-dihydro-2H-pyridine-1-carboxylate
CID 101206922
[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-pent-4-enyl-2,3-dihydropyridine-1-carboxylate
CID 10319350
CID 11343194
CID 11343194
[(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(benzotriazol-2-yl)pyrrolidine-1-carboxylate
CID 101333229
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-triphenylsilyl-2,3-dihydropyridine-1-carboxylate
CID 15151504
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-methoxypiperidine-1-carboxylate
CID 75954697
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4-oxo-2-phenyl-5-trimethylsilyl-2,3-dihydropyridine-1-carboxylate
CID 14571479

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[[(4aR,5R,7S,8aS)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-4-oxo-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate?
The IUPAC name of [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[[(4aR,5R,7S,8aS)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-4-oxo-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate (CID 57341372) is [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[[(4aR,5R,7S,8aS)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-4-oxo-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate.
What is the SMILES notation for [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[[(4aR,5R,7S,8aS)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-4-oxo-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate?
The canonical SMILES for [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[[(4aR,5R,7S,8aS)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-4-oxo-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate is CC(C)[Si](C1=CN(C(=O)O[C@H]2CCCC[C@@H]2C(C)(C)c2ccccc2)[C@@H](C[C@H]2C[C@H](C)C[C@H]3[C@@H]2CCCN3C)CC1=O)(C(C)C)C(C)C.
What is the InChIKey of [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[[(4aR,5R,7S,8aS)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-4-oxo-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate?
The InChIKey is CTMKILMLQPPWDI-SHLHQEHKSA-N. The full InChI is InChI=1S/C42H68N2O3Si/c1-28(2)48(29(3)4,30(5)6)40-27-44(34(26-38(40)45)25-32-23-31(7)24-37-35(32)19-16-22-43(37)10)41(46)47-39-21-15-14-20-36(39)42(8,9)33-17-12-11-13-18-33/h11-13,17-18,27-32,34-37,39H,14-16,19-26H2,1-10H3/t31-,32+,34-,35+,36-,37-,39-/m0/s1.
What are the key properties of [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[[(4aR,5R,7S,8aS)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-4-oxo-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate?
[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[[(4aR,5R,7S,8aS)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-4-oxo-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate has a molecular weight of 677.10 g/mol, XLogP of 10.55, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[[(4aR,5R,7S,8aS)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-4-oxo-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 57341372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).