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

C32H58N4O4Si — CID 131745702

IUPACtert-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
SMILESCN(CCN(C)C(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1C1=CC(O[Si](C)(C)C(C)(C)C)C(C)(C)CC1
InChIInChI=1S/C32H58N4O4Si/c1-30(2,3)39-29(37)35(10)19-18-34(9)22-25-23-36(27-15-13-14-20-38-27)33-28(25)24-16-17-32(7,8)26(21-24)40-41(11,12)31(4,5)6/h21,23,26-27H,13-20,22H2,1-12H3
InChIKeyICVGQMSPNPBEEH-UHFFFAOYSA-N
MW590.93 g/mol
LogP7.47
Rot. Bonds9

About 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

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 (PubChem CID 131745702) has the molecular formula C32H58N4O4Si and a molecular weight of 590.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID131745702
Molecular FormulaC32H58N4O4Si
Molecular Weight590.93 g/mol
Exact Mass590.42
IUPAC Nametert-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
SMILESCN(CCN(C)C(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1C1=CC(O[Si](C)(C)C(C)(C)C)C(C)(C)CC1
InChIInChI=1S/C32H58N4O4Si/c1-30(2,3)39-29(37)35(10)19-18-34(9)22-25-23-36(27-15-13-14-20-38-27)33-28(25)24-16-17-32(7,8)26(21-24)40-41(11,12)31(4,5)6/h21,23,26-27H,13-20,22H2,1-12H3
InChIKeyICVGQMSPNPBEEH-UHFFFAOYSA-N
XLogP7.47
TPSA69.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.93
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[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-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
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-[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
methyl 3-[1-iodophosphanyl-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]pyrazol-3-yl]-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 145047926
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
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
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
tert-butyl N-[2-[[3-iodo-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]carbamate
CID 90461440
2-[[3-[(3R)-3-cyclohexylperoxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
CID 175333388
methyl 5-ethyl-3-[1-iodophosphanyl-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]pyrazol-3-yl]-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 145047887

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CCN(C)C(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1C1=CC(O[Si](C)(C)C(C)(C)C)C(C)(C)CC1.
What is the InChIKey of 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?
The InChIKey is ICVGQMSPNPBEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58N4O4Si/c1-30(2,3)39-29(37)35(10)19-18-34(9)22-25-23-36(27-15-13-14-20-38-27)33-28(25)24-16-17-32(7,8)26(21-24)40-41(11,12)31(4,5)6/h21,23,26-27H,13-20,22H2,1-12H3.
What are the key properties of 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?
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 has a molecular weight of 590.93 g/mol, XLogP of 7.47, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131745702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).