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

C23H33N5O4 — CID 123218940

IUPACtert-butyl (1R,5S)-3-[8-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)Nc1nc(C2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)cn2ccnc12
InChIInChI=1S/C23H33N5O4/c1-22(2,3)31-20(29)26-18-19-24-9-10-27(19)13-17(25-18)14-11-15-7-8-16(12-14)28(15)21(30)32-23(4,5)6/h9-10,13-16H,7-8,11-12H2,1-6H3,(H,25,26,29)/t14?,15-,16+
InChIKeyGUWUABVEOLGZKU-MQVJKMGUSA-N
MW443.55 g/mol
LogP4.72
Rot. Bonds2

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

tert-butyl (1R,5S)-3-[8-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 123218940) has the molecular formula C23H33N5O4 and a molecular weight of 443.55 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[8-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-[8-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID123218940
Molecular FormulaC23H33N5O4
Molecular Weight443.55 g/mol
Exact Mass443.25
IUPAC Nametert-butyl (1R,5S)-3-[8-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)Nc1nc(C2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)cn2ccnc12
InChIInChI=1S/C23H33N5O4/c1-22(2,3)31-20(29)26-18-19-24-9-10-27(19)13-17(25-18)14-11-15-7-8-16(12-14)28(15)21(30)32-23(4,5)6/h9-10,13-16H,7-8,11-12H2,1-6H3,(H,25,26,29)/t14?,15-,16+
InChIKeyGUWUABVEOLGZKU-MQVJKMGUSA-N
XLogP4.72
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[8-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 123218940) is tert-butyl (1R,5S)-3-[8-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)Nc1nc(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-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is GUWUABVEOLGZKU-MQVJKMGUSA-N. The full InChI is InChI=1S/C23H33N5O4/c1-22(2,3)31-20(29)26-18-19-24-9-10-27(19)13-17(25-18)14-11-15-7-8-16(12-14)28(15)21(30)32-23(4,5)6/h9-10,13-16H,7-8,11-12H2,1-6H3,(H,25,26,29)/t14?,15-,16+.
What are the key properties of tert-butyl (1R,5S)-3-[8-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5S)-3-[8-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 443.55 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-[8-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 123218940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).