tert-butyl 5-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-4-(2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate

C25H34N6O5 — CID 166140547

IUPACtert-butyl 5-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-4-(2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
SMILESCCc1c(N2CCN(C(=O)OC(C)(C)C)C3CCC32)c(=O)n2nc(C3=CCOCC3)nc2n1CC=O
InChIInChI=1S/C25H34N6O5/c1-5-17-20(28-10-11-30(19-7-6-18(19)28)24(34)36-25(2,3)4)22(33)31-23(29(17)12-13-32)26-21(27-31)16-8-14-35-15-9-16/h8,13,18-19H,5-7,9-12,14-15H2,1-4H3
InChIKeyWMSKNMGPNLYXLV-UHFFFAOYSA-N
MW498.58 g/mol
LogP2.04
Rot. Bonds5

About tert-butyl 5-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-4-(2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate

tert-butyl 5-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-4-(2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 166140547) has the molecular formula C25H34N6O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is tert-butyl 5-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-4-(2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-4-(2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
PubChem CID166140547
Molecular FormulaC25H34N6O5
Molecular Weight498.58 g/mol
Exact Mass498.26
IUPAC Nametert-butyl 5-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-4-(2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
SMILESCCc1c(N2CCN(C(=O)OC(C)(C)C)C3CCC32)c(=O)n2nc(C3=CCOCC3)nc2n1CC=O
InChIInChI=1S/C25H34N6O5/c1-5-17-20(28-10-11-30(19-7-6-18(19)28)24(34)36-25(2,3)4)22(33)31-23(29(17)12-13-32)26-21(27-31)16-8-14-35-15-9-16/h8,13,18-19H,5-7,9-12,14-15H2,1-4H3
InChIKeyWMSKNMGPNLYXLV-UHFFFAOYSA-N
XLogP2.04
TPSA111.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 5-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-4-(2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-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 (10S,12R)-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-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 171513534
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
tert-butyl (10R,12R)-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-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 171513629
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
tert-butyl 2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetate
CID 171622999
2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid
CID 171623058

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-4-(2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate?
The IUPAC name of tert-butyl 5-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-4-(2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate (CID 166140547) is tert-butyl 5-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-4-(2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-4-(2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-4-(2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate is CCc1c(N2CCN(C(=O)OC(C)(C)C)C3CCC32)c(=O)n2nc(C3=CCOCC3)nc2n1CC=O.
What is the InChIKey of tert-butyl 5-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-4-(2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate?
The InChIKey is WMSKNMGPNLYXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O5/c1-5-17-20(28-10-11-30(19-7-6-18(19)28)24(34)36-25(2,3)4)22(33)31-23(29(17)12-13-32)26-21(27-31)16-8-14-35-15-9-16/h8,13,18-19H,5-7,9-12,14-15H2,1-4H3.
What are the key properties of tert-butyl 5-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-4-(2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate?
tert-butyl 5-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-4-(2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 498.58 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-4-(2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 166140547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).