tert-butyl N-[2-[2-[3-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]-N-methylcarbamate

C32H60N4O4Si — CID 141424758

IUPACtert-butyl N-[2-[2-[3-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]-N-methylcarbamate
SMILESCN(CCNCCc1cn(C2CCCCO2)nc1[C@@H]1CCC(C)(C)[C@H](O[Si](C)(C)C(C)(C)C)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H60N4O4Si/c1-30(2,3)39-29(37)35(9)20-19-33-18-16-25-23-36(27-14-12-13-21-38-27)34-28(25)24-15-17-32(7,8)26(22-24)40-41(10,11)31(4,5)6/h23-24,26-27,33H,12-22H2,1-11H3/t24-,26-,27?/m1/s1
InChIKeyMRRUEQODEIOMKZ-WJNKLNLJSA-N
MW592.94 g/mol
LogP7.27
Rot. Bonds10

About tert-butyl N-[2-[2-[3-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[2-[3-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]-N-methylcarbamate (PubChem CID 141424758) has the molecular formula C32H60N4O4Si and a molecular weight of 592.94 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[3-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[3-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]-N-methylcarbamate
PubChem CID141424758
Molecular FormulaC32H60N4O4Si
Molecular Weight592.94 g/mol
Exact Mass592.44
IUPAC Nametert-butyl N-[2-[2-[3-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]-N-methylcarbamate
SMILESCN(CCNCCc1cn(C2CCCCO2)nc1[C@@H]1CCC(C)(C)[C@H](O[Si](C)(C)C(C)(C)C)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H60N4O4Si/c1-30(2,3)39-29(37)35(9)20-19-33-18-16-25-23-36(27-14-12-13-21-38-27)34-28(25)24-15-17-32(7,8)26(22-24)40-41(10,11)31(4,5)6/h23-24,26-27,33H,12-22H2,1-11H3/t24-,26-,27?/m1/s1
InChIKeyMRRUEQODEIOMKZ-WJNKLNLJSA-N
XLogP7.27
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.94
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

tert-butyl N-[2-[[3-[(2S,5R)-5-[tert-butyl(dimethyl)silyl]oxyspiro[5.5]undecan-2-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[3-[(2R,5R)-5-[tert-butyl(dimethyl)silyl]oxyspiro[5.5]undecan-2-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
CID 159073786
tert-butyl N-[2-[[3-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylcyclohexen-1-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
CID 131745702
tert-butyl N-[2-[2-[4-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-3-yl]ethylamino]ethyl]-N-methylcarbamate
CID 141424744
2-[[3-[(3R)-3-cyclohexylperoxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
CID 175333388
sodium 3-ethyl-2,2-dimethyl-5-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohexane-1-carboxylate
CID 118963116
2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl-methylcarbamic acid
CID 90461090
tert-butyl N-[2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]carbamate
CID 140775204
2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl N-tert-butyl-N-methylcarbamate
CID 140658094
tert-butyl N-[2-[[3-iodo-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]carbamate
CID 90461440
tert-butyl N-[2-[[3-[10-(3-methoxypropoxy)spiro[4.5]dec-6-en-7-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
CID 118971552
tert-butyl N-methyl-N-[2-[[1-(oxan-2-yl)-6-(1,2,4-triazol-4-yl)indazol-4-yl]amino]ethyl]carbamate
CID 171067925
methyl 5-[ethyl(methyl)carbamoyl]-6,6-dimethyl-3-[4-[[methyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxylate
CID 131985935

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[3-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[2-[3-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]-N-methylcarbamate (CID 141424758) is tert-butyl N-[2-[2-[3-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[3-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[2-[3-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]-N-methylcarbamate is CN(CCNCCc1cn(C2CCCCO2)nc1[C@@H]1CCC(C)(C)[C@H](O[Si](C)(C)C(C)(C)C)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-[3-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]-N-methylcarbamate?
The InChIKey is MRRUEQODEIOMKZ-WJNKLNLJSA-N. The full InChI is InChI=1S/C32H60N4O4Si/c1-30(2,3)39-29(37)35(9)20-19-33-18-16-25-23-36(27-14-12-13-21-38-27)34-28(25)24-15-17-32(7,8)26(22-24)40-41(10,11)31(4,5)6/h23-24,26-27,33H,12-22H2,1-11H3/t24-,26-,27?/m1/s1.
What are the key properties of tert-butyl N-[2-[2-[3-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[2-[3-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]-N-methylcarbamate has a molecular weight of 592.94 g/mol, XLogP of 7.27, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[3-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 141424758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).