tert-butyl N-[3,3-dimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate

C21H36N6O4 — CID 68646879

IUPACtert-butyl N-[3,3-dimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCN1C=C2C(=O)N(N3CCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)CC3)CN2C1
InChIInChI=1S/C21H36N6O4/c1-20(2,3)16(22-19(30)31-21(4,5)6)18(29)24-8-10-26(11-9-24)27-14-25-13-23(7)12-15(25)17(27)28/h12,16H,8-11,13-14H2,1-7H3,(H,22,30)
InChIKeyGKQLOQVYMMPBCN-UHFFFAOYSA-N
MW436.56 g/mol
LogP0.83
Rot. Bonds3

About tert-butyl N-[3,3-dimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate

tert-butyl N-[3,3-dimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 68646879) has the molecular formula C21H36N6O4 and a molecular weight of 436.56 g/mol. Its IUPAC name is tert-butyl N-[3,3-dimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3,3-dimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID68646879
Molecular FormulaC21H36N6O4
Molecular Weight436.56 g/mol
Exact Mass436.28
IUPAC Nametert-butyl N-[3,3-dimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCN1C=C2C(=O)N(N3CCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)CC3)CN2C1
InChIInChI=1S/C21H36N6O4/c1-20(2,3)16(22-19(30)31-21(4,5)6)18(29)24-8-10-26(11-9-24)27-14-25-13-23(7)12-15(25)17(27)28/h12,16H,8-11,13-14H2,1-7H3,(H,22,30)
InChIKeyGKQLOQVYMMPBCN-UHFFFAOYSA-N
XLogP0.83
TPSA88.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(2R)-3,3-dimethyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate
CID 90728140
[3-methoxy-3-methyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamic acid
CID 68647575
[(2R)-3,3,5,5-tetramethyl-1-[3-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamic acid
CID 68647361
tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-pyrrol-1-ylbutan-2-yl]carbamate
CID 174773944
tert-butyl N-[(2R)-3,3-dimethyl-1-[4-(2-methyl-5-oxo-1H-imidazo[1,2-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 91475719
tert-butyl N-[(2R)-3,3-dimethyl-1-[4-(2-methyl-5-oxo-7H-imidazo[1,2-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 131728396
tert-butyl N-[1-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 70321847
tert-butyl N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate
CID 110414756
3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 21016453
(2S,3R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid
CID 170165765
tert-butyl N-[1-(4-methyl-3-oxopiperazin-1-yl)-1-oxopropan-2-yl]carbamate
CID 64682865
tert-butyl N-[(2S)-1-[(1S,4S)-3-(methoxymethyl)-5-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 170010554

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3,3-dimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3,3-dimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate (CID 68646879) is tert-butyl N-[3,3-dimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3,3-dimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3,3-dimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate is CN1C=C2C(=O)N(N3CCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)CC3)CN2C1.
What is the InChIKey of tert-butyl N-[3,3-dimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is GKQLOQVYMMPBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O4/c1-20(2,3)16(22-19(30)31-21(4,5)6)18(29)24-8-10-26(11-9-24)27-14-25-13-23(7)12-15(25)17(27)28/h12,16H,8-11,13-14H2,1-7H3,(H,22,30).
What are the key properties of tert-butyl N-[3,3-dimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[3,3-dimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 436.56 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3,3-dimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 68646879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).