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

C70H128N8O8Si2 — CID 159073786

IUPACtert-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
SMILESCN(CCN(C)C(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1[C@@H]1CC[C@@H](O[Si](C)(C)C(C)(C)C)C2(CCCCC2)C1.CN(CCN(C)C(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1[C@H]1CC[C@@H](O[Si](C)(C)C(C)(C)C)C2(CCCCC2)C1
InChIInChI=1S/2C35H64N4O4Si/c2*1-33(2,3)42-32(40)38(8)22-21-37(7)25-28-26-39(30-16-12-15-23-41-30)36-31(28)27-17-18-29(43-44(9,10)34(4,5)6)35(24-27)19-13-11-14-20-35/h2*26-27,29-30H,11-25H2,1-10H3/t27-,29+,30?;27-,29-,30?/m01/s1
InChIKeyJZZLAUZBFRSACT-CJSQTRTBSA-N
MW1266.01 g/mol
LogP16.98
Rot. Bonds18

About 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

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 (PubChem CID 159073786) has the molecular formula C70H128N8O8Si2 and a molecular weight of 1266.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID159073786
Molecular FormulaC70H128N8O8Si2
Molecular Weight1266.01 g/mol
Exact Mass1264.94
IUPAC Nametert-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
SMILESCN(CCN(C)C(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1[C@@H]1CC[C@@H](O[Si](C)(C)C(C)(C)C)C2(CCCCC2)C1.CN(CCN(C)C(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1[C@H]1CC[C@@H](O[Si](C)(C)C(C)(C)C)C2(CCCCC2)C1
InChIInChI=1S/2C35H64N4O4Si/c2*1-33(2,3)42-32(40)38(8)22-21-37(7)25-28-26-39(30-16-12-15-23-41-30)36-31(28)27-17-18-29(43-44(9,10)34(4,5)6)35(24-27)19-13-11-14-20-35/h2*26-27,29-30H,11-25H2,1-10H3/t27-,29+,30?;27-,29-,30?/m01/s1
InChIKeyJZZLAUZBFRSACT-CJSQTRTBSA-N
XLogP16.98
TPSA138.12 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001266.01
LogP ≤ 516.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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-[[3-(4-hydroxycyclohexyl)-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
CID 175785132
2-[[3-[(3R)-3-cyclohexylperoxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
CID 175333388
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
benzyl 4-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-[(2R)-oxan-2-yl]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90463262
tert-butyl N-[2-[[3-iodo-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]carbamate
CID 90461440
tert-butyl N-methyl-N-[2-[methyl-[[3-[2-(3-methylbutyl)-1-oxo-2-azaspiro[4.5]dec-7-en-8-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamate
CID 131985904
2-[[3-[3-[ethyl(methyl)carbamoyl]-4,4-dimethyl-5-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
CID 118963079
tert-butyl N-[2-[[1-iodophosphanyl-3-[3-(2-methoxyethoxymethyl)-4,4-dimethylcyclohexyl]pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
CID 145047885
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CCN(C)C(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1[C@@H]1CC[C@@H](O[Si](C)(C)C(C)(C)C)C2(CCCCC2)C1.CN(CCN(C)C(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1[C@H]1CC[C@@H](O[Si](C)(C)C(C)(C)C)C2(CCCCC2)C1.
What is the InChIKey of 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?
The InChIKey is JZZLAUZBFRSACT-CJSQTRTBSA-N. The full InChI is InChI=1S/2C35H64N4O4Si/c2*1-33(2,3)42-32(40)38(8)22-21-37(7)25-28-26-39(30-16-12-15-23-41-30)36-31(28)27-17-18-29(43-44(9,10)34(4,5)6)35(24-27)19-13-11-14-20-35/h2*26-27,29-30H,11-25H2,1-10H3/t27-,29+,30?;27-,29-,30?/m01/s1.
What are the key properties of 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?
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 has a molecular weight of 1266.01 g/mol, XLogP of 16.98, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159073786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).