[(1S,5R,6S,8R,9R)-8-(acetyloxymethyl)-9-hydroxy-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2-azabicyclo[3.3.1]nonan-6-yl]methyl acetate

C24H35N3O7 — CID 11005300

IUPAC[(1S,5R,6S,8R,9R)-8-(acetyloxymethyl)-9-hydroxy-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2-azabicyclo[3.3.1]nonan-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@@H](COC(C)=O)[C@H]2[C@H](O)[C@@H]1CCN2c1ccc(NC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C24H35N3O7/c1-14(28)32-12-16-10-17(13-33-15(2)29)21-22(30)19(16)8-9-27(21)20-7-6-18(11-25-20)26-23(31)34-24(3,4)5/h6-7,11,16-17,19,21-22,30H,8-10,12-13H2,1-5H3,(H,26,31)/t16-,17+,19-,21+,22-/m1/s1
InChIKeyIROOASYSNCJOOW-LLZYVPLJSA-N
MW477.56 g/mol
LogP2.75
Rot. Bonds6

About [(1S,5R,6S,8R,9R)-8-(acetyloxymethyl)-9-hydroxy-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2-azabicyclo[3.3.1]nonan-6-yl]methyl acetate

[(1S,5R,6S,8R,9R)-8-(acetyloxymethyl)-9-hydroxy-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2-azabicyclo[3.3.1]nonan-6-yl]methyl acetate (PubChem CID 11005300) has the molecular formula C24H35N3O7 and a molecular weight of 477.56 g/mol. Its IUPAC name is [(1S,5R,6S,8R,9R)-8-(acetyloxymethyl)-9-hydroxy-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2-azabicyclo[3.3.1]nonan-6-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,5R,6S,8R,9R)-8-(acetyloxymethyl)-9-hydroxy-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2-azabicyclo[3.3.1]nonan-6-yl]methyl acetate
PubChem CID11005300
Molecular FormulaC24H35N3O7
Molecular Weight477.56 g/mol
Exact Mass477.25
IUPAC Name[(1S,5R,6S,8R,9R)-8-(acetyloxymethyl)-9-hydroxy-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2-azabicyclo[3.3.1]nonan-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@@H](COC(C)=O)[C@H]2[C@H](O)[C@@H]1CCN2c1ccc(NC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C24H35N3O7/c1-14(28)32-12-16-10-17(13-33-15(2)29)21-22(30)19(16)8-9-27(21)20-7-6-18(11-25-20)26-23(31)34-24(3,4)5/h6-7,11,16-17,19,21-22,30H,8-10,12-13H2,1-5H3,(H,26,31)/t16-,17+,19-,21+,22-/m1/s1
InChIKeyIROOASYSNCJOOW-LLZYVPLJSA-N
XLogP2.75
TPSA127.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,5R,6S,8R,9R)-8-(acetyloxymethyl)-9-hydroxy-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2-azabicyclo[3.3.1]nonan-6-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6S,8R,9R)-8-(acetyloxymethyl)-9-hydroxy-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2-azabicyclo[3.3.1]nonan-6-yl]methyl acetate?
The IUPAC name of [(1S,5R,6S,8R,9R)-8-(acetyloxymethyl)-9-hydroxy-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2-azabicyclo[3.3.1]nonan-6-yl]methyl acetate (CID 11005300) is [(1S,5R,6S,8R,9R)-8-(acetyloxymethyl)-9-hydroxy-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2-azabicyclo[3.3.1]nonan-6-yl]methyl acetate.
What is the SMILES notation for [(1S,5R,6S,8R,9R)-8-(acetyloxymethyl)-9-hydroxy-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2-azabicyclo[3.3.1]nonan-6-yl]methyl acetate?
The canonical SMILES for [(1S,5R,6S,8R,9R)-8-(acetyloxymethyl)-9-hydroxy-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2-azabicyclo[3.3.1]nonan-6-yl]methyl acetate is CC(=O)OC[C@H]1C[C@@H](COC(C)=O)[C@H]2[C@H](O)[C@@H]1CCN2c1ccc(NC(=O)OC(C)(C)C)cn1.
What is the InChIKey of [(1S,5R,6S,8R,9R)-8-(acetyloxymethyl)-9-hydroxy-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2-azabicyclo[3.3.1]nonan-6-yl]methyl acetate?
The InChIKey is IROOASYSNCJOOW-LLZYVPLJSA-N. The full InChI is InChI=1S/C24H35N3O7/c1-14(28)32-12-16-10-17(13-33-15(2)29)21-22(30)19(16)8-9-27(21)20-7-6-18(11-25-20)26-23(31)34-24(3,4)5/h6-7,11,16-17,19,21-22,30H,8-10,12-13H2,1-5H3,(H,26,31)/t16-,17+,19-,21+,22-/m1/s1.
What are the key properties of [(1S,5R,6S,8R,9R)-8-(acetyloxymethyl)-9-hydroxy-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2-azabicyclo[3.3.1]nonan-6-yl]methyl acetate?
[(1S,5R,6S,8R,9R)-8-(acetyloxymethyl)-9-hydroxy-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2-azabicyclo[3.3.1]nonan-6-yl]methyl acetate has a molecular weight of 477.56 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6S,8R,9R)-8-(acetyloxymethyl)-9-hydroxy-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2-azabicyclo[3.3.1]nonan-6-yl]methyl acetate is sourced from PubChem (CID 11005300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).