5-[(1S,7S)-5-hydroxy-8-(2-methoxyacetyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylpyridine-2-carbonitrile

C17H17N5O4 — CID 91114313

IUPAC5-[(1S,7S)-5-hydroxy-8-(2-methoxyacetyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylpyridine-2-carbonitrile
SMILESCOCC(=O)N1C[C@@H]2C[C@H]1c1c(O)n(-c3cnc(C#N)c(C)c3)c(=O)n12
InChIInChI=1S/C17H17N5O4/c1-9-3-10(6-19-12(9)5-18)22-16(24)15-13-4-11(21(15)17(22)25)7-20(13)14(23)8-26-2/h3,6,11,13,24H,4,7-8H2,1-2H3/t11-,13-/m0/s1
InChIKeyQYFIHYDFAJLZON-AAEUAGOBSA-N
MW355.35 g/mol
LogP0.39
Rot. Bonds3

About 5-[(1S,7S)-5-hydroxy-8-(2-methoxyacetyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylpyridine-2-carbonitrile

5-[(1S,7S)-5-hydroxy-8-(2-methoxyacetyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylpyridine-2-carbonitrile (PubChem CID 91114313) has the molecular formula C17H17N5O4 and a molecular weight of 355.35 g/mol. Its IUPAC name is 5-[(1S,7S)-5-hydroxy-8-(2-methoxyacetyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(1S,7S)-5-hydroxy-8-(2-methoxyacetyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylpyridine-2-carbonitrile
PubChem CID91114313
Molecular FormulaC17H17N5O4
Molecular Weight355.35 g/mol
Exact Mass355.13
IUPAC Name5-[(1S,7S)-5-hydroxy-8-(2-methoxyacetyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylpyridine-2-carbonitrile
SMILESCOCC(=O)N1C[C@@H]2C[C@H]1c1c(O)n(-c3cnc(C#N)c(C)c3)c(=O)n12
InChIInChI=1S/C17H17N5O4/c1-9-3-10(6-19-12(9)5-18)22-16(24)15-13-4-11(21(15)17(22)25)7-20(13)14(23)8-26-2/h3,6,11,13,24H,4,7-8H2,1-2H3/t11-,13-/m0/s1
InChIKeyQYFIHYDFAJLZON-AAEUAGOBSA-N
XLogP0.39
TPSA113.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,7S)-5-hydroxy-8-(2-methoxyacetyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylpyridine-2-carbonitrile?
The IUPAC name of 5-[(1S,7S)-5-hydroxy-8-(2-methoxyacetyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylpyridine-2-carbonitrile (CID 91114313) is 5-[(1S,7S)-5-hydroxy-8-(2-methoxyacetyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylpyridine-2-carbonitrile.
What is the SMILES notation for 5-[(1S,7S)-5-hydroxy-8-(2-methoxyacetyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylpyridine-2-carbonitrile?
The canonical SMILES for 5-[(1S,7S)-5-hydroxy-8-(2-methoxyacetyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylpyridine-2-carbonitrile is COCC(=O)N1C[C@@H]2C[C@H]1c1c(O)n(-c3cnc(C#N)c(C)c3)c(=O)n12.
What is the InChIKey of 5-[(1S,7S)-5-hydroxy-8-(2-methoxyacetyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylpyridine-2-carbonitrile?
The InChIKey is QYFIHYDFAJLZON-AAEUAGOBSA-N. The full InChI is InChI=1S/C17H17N5O4/c1-9-3-10(6-19-12(9)5-18)22-16(24)15-13-4-11(21(15)17(22)25)7-20(13)14(23)8-26-2/h3,6,11,13,24H,4,7-8H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of 5-[(1S,7S)-5-hydroxy-8-(2-methoxyacetyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylpyridine-2-carbonitrile?
5-[(1S,7S)-5-hydroxy-8-(2-methoxyacetyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylpyridine-2-carbonitrile has a molecular weight of 355.35 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,7S)-5-hydroxy-8-(2-methoxyacetyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylpyridine-2-carbonitrile is sourced from PubChem (CID 91114313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).