tert-butyl 4-[4-(3,6-dihydro-2H-pyran-4-yl)-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate

C22H30N6O4 — CID 171513558

IUPACtert-butyl 4-[4-(3,6-dihydro-2H-pyran-4-yl)-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c3n(c4nc(C5=CCOCC5)nn4c2=O)CCC3)CC1
InChIInChI=1S/C22H30N6O4/c1-22(2,3)32-21(30)26-11-9-25(10-12-26)17-16-5-4-8-27(16)20-23-18(24-28(20)19(17)29)15-6-13-31-14-7-15/h6H,4-5,7-14H2,1-3H3
InChIKeyRICJFAKJARBNCG-UHFFFAOYSA-N
MW442.52 g/mol
LogP1.70
Rot. Bonds2

About tert-butyl 4-[4-(3,6-dihydro-2H-pyran-4-yl)-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate

tert-butyl 4-[4-(3,6-dihydro-2H-pyran-4-yl)-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate (PubChem CID 171513558) has the molecular formula C22H30N6O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is tert-butyl 4-[4-(3,6-dihydro-2H-pyran-4-yl)-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3,6-dihydro-2H-pyran-4-yl)-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate
PubChem CID171513558
Molecular FormulaC22H30N6O4
Molecular Weight442.52 g/mol
Exact Mass442.23
IUPAC Nametert-butyl 4-[4-(3,6-dihydro-2H-pyran-4-yl)-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c3n(c4nc(C5=CCOCC5)nn4c2=O)CCC3)CC1
InChIInChI=1S/C22H30N6O4/c1-22(2,3)32-21(30)26-11-9-25(10-12-26)17-16-5-4-8-27(16)20-23-18(24-28(20)19(17)29)15-6-13-31-14-7-15/h6H,4-5,7-14H2,1-3H3
InChIKeyRICJFAKJARBNCG-UHFFFAOYSA-N
XLogP1.70
TPSA94.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[4-(3,6-dihydro-2H-pyran-4-yl)-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-(4-methylpiperazin-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2,2-difluoroacetaldehyde
CID 177031096
tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 166140482
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid
CID 166140510
tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 166140955
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid
CID 166140997
tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-(4-ethoxy-4-oxobutyl)-7-oxo-4-(2-trimethylsilylethoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 171513529
tert-butyl (1S,6S)-5-[4-(3,6-dihydro-2H-pyran-4-yl)-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
CID 171513544
tert-butyl (1S,6S)-5-[(10R,12S)-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-12-nitro-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
CID 171513552
4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylic acid
CID 171513618
tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-8-[(1S,6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate
CID 171513641
ethyl 4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate
CID 171513674
4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylic acid
CID 171513697

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3,6-dihydro-2H-pyran-4-yl)-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3,6-dihydro-2H-pyran-4-yl)-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate (CID 171513558) is tert-butyl 4-[4-(3,6-dihydro-2H-pyran-4-yl)-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3,6-dihydro-2H-pyran-4-yl)-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3,6-dihydro-2H-pyran-4-yl)-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2c3n(c4nc(C5=CCOCC5)nn4c2=O)CCC3)CC1.
What is the InChIKey of tert-butyl 4-[4-(3,6-dihydro-2H-pyran-4-yl)-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate?
The InChIKey is RICJFAKJARBNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O4/c1-22(2,3)32-21(30)26-11-9-25(10-12-26)17-16-5-4-8-27(16)20-23-18(24-28(20)19(17)29)15-6-13-31-14-7-15/h6H,4-5,7-14H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(3,6-dihydro-2H-pyran-4-yl)-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-(3,6-dihydro-2H-pyran-4-yl)-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3,6-dihydro-2H-pyran-4-yl)-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate is sourced from PubChem (CID 171513558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).