tert-butyl (1R,5S)-3-[8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C28H41N5O6 — CID 123306873

IUPACtert-butyl (1R,5S)-3-[8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(C2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)cn2ccnc12
InChIInChI=1S/C28H41N5O6/c1-26(2,3)37-23(34)32-18-10-11-19(32)15-17(14-18)20-16-31-13-12-29-21(31)22(30-20)33(24(35)38-27(4,5)6)25(36)39-28(7,8)9/h12-13,16-19H,10-11,14-15H2,1-9H3/t17?,18-,19+
InChIKeyJTKUFSFOZQVBIW-YQQQUEKLSA-N
MW543.67 g/mol
LogP6.05
Rot. Bonds2

About tert-butyl (1R,5S)-3-[8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 123306873) has the molecular formula C28H41N5O6 and a molecular weight of 543.67 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-[8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID123306873
Molecular FormulaC28H41N5O6
Molecular Weight543.67 g/mol
Exact Mass543.31
IUPAC Nametert-butyl (1R,5S)-3-[8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(C2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)cn2ccnc12
InChIInChI=1S/C28H41N5O6/c1-26(2,3)37-23(34)32-18-10-11-19(32)15-17(14-18)20-16-31-13-12-29-21(31)22(30-20)33(24(35)38-27(4,5)6)25(36)39-28(7,8)9/h12-13,16-19H,10-11,14-15H2,1-9H3/t17?,18-,19+
InChIKeyJTKUFSFOZQVBIW-YQQQUEKLSA-N
XLogP6.05
TPSA115.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.67
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3-[8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 123306873) is tert-butyl (1R,5S)-3-[8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-3-[8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3-[8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(C2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)cn2ccnc12.
What is the InChIKey of tert-butyl (1R,5S)-3-[8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is JTKUFSFOZQVBIW-YQQQUEKLSA-N. The full InChI is InChI=1S/C28H41N5O6/c1-26(2,3)37-23(34)32-18-10-11-19(32)15-17(14-18)20-16-31-13-12-29-21(31)22(30-20)33(24(35)38-27(4,5)6)25(36)39-28(7,8)9/h12-13,16-19H,10-11,14-15H2,1-9H3/t17?,18-,19+.
What are the key properties of tert-butyl (1R,5S)-3-[8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5S)-3-[8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 543.67 g/mol, XLogP of 6.05, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-[8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 123306873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).