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

C24H32N6O4 — CID 171513544

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCN(c2c3n(c4nc(C5=CCOCC5)nn4c2=O)CCC3)[C@H]2CC[C@@H]21
InChIInChI=1S/C24H32N6O4/c1-24(2,3)34-23(32)29-12-11-27(16-6-7-17(16)29)19-18-5-4-10-28(18)22-25-20(26-30(22)21(19)31)15-8-13-33-14-9-15/h8,16-17H,4-7,9-14H2,1-3H3/t16-,17-/m0/s1
InChIKeySAHOZPZPLZXAKY-IRXDYDNUSA-N
MW468.56 g/mol
LogP2.23
Rot. Bonds2

About 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

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 (PubChem CID 171513544) has the molecular formula C24H32N6O4 and a molecular weight of 468.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID171513544
Molecular FormulaC24H32N6O4
Molecular Weight468.56 g/mol
Exact Mass468.25
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCN(c2c3n(c4nc(C5=CCOCC5)nn4c2=O)CCC3)[C@H]2CC[C@@H]21
InChIInChI=1S/C24H32N6O4/c1-24(2,3)34-23(32)29-12-11-27(16-6-7-17(16)29)19-18-5-4-10-28(18)22-25-20(26-30(22)21(19)31)15-8-13-33-14-9-15/h8,16-17H,4-7,9-14H2,1-3H3/t16-,17-/m0/s1
InChIKeySAHOZPZPLZXAKY-IRXDYDNUSA-N
XLogP2.23
TPSA94.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-[(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
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
(10R)-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-carboxylic acid
CID 171513734
tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-8-[2-ethyl-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 171513822

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCN(c2c3n(c4nc(C5=CCOCC5)nn4c2=O)CCC3)[C@H]2CC[C@@H]21.
What is the InChIKey of 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?
The InChIKey is SAHOZPZPLZXAKY-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H32N6O4/c1-24(2,3)34-23(32)29-12-11-27(16-6-7-17(16)29)19-18-5-4-10-28(18)22-25-20(26-30(22)21(19)31)15-8-13-33-14-9-15/h8,16-17H,4-7,9-14H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 468.56 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171513544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).