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

C17H17N5O3 — CID 91556918

IUPAC5-(5-hydroxy-3-oxo-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl)-3-methylpyridine-2-carbonitrile
SMILESCCC(=O)N1CC2CC1c1c(O)n(-c3cnc(C#N)c(C)c3)c(=O)n12
InChIInChI=1S/C17H17N5O3/c1-3-14(23)20-8-11-5-13(20)15-16(24)22(17(25)21(11)15)10-4-9(2)12(6-18)19-7-10/h4,7,11,13,24H,3,5,8H2,1-2H3
InChIKeyRSWFJKIMXRVDEM-UHFFFAOYSA-N
MW339.36 g/mol
LogP1.16
Rot. Bonds2

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

5-(5-hydroxy-3-oxo-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl)-3-methylpyridine-2-carbonitrile (PubChem CID 91556918) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is 5-(5-hydroxy-3-oxo-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl)-3-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-(5-hydroxy-3-oxo-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl)-3-methylpyridine-2-carbonitrile
PubChem CID91556918
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name5-(5-hydroxy-3-oxo-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl)-3-methylpyridine-2-carbonitrile
SMILESCCC(=O)N1CC2CC1c1c(O)n(-c3cnc(C#N)c(C)c3)c(=O)n12
InChIInChI=1S/C17H17N5O3/c1-3-14(23)20-8-11-5-13(20)15-16(24)22(17(25)21(11)15)10-4-9(2)12(6-18)19-7-10/h4,7,11,13,24H,3,5,8H2,1-2H3
InChIKeyRSWFJKIMXRVDEM-UHFFFAOYSA-N
XLogP1.16
TPSA104.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(5-hydroxy-3-oxo-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl)-3-methylpyridine-2-carbonitrile with MolForge

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Related Compounds

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
5-[8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylpyridine-2-carbonitrile
CID 90721387
(4-fluorophenyl) 4-(6-cyano-5-methyl-3-pyridinyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
CID 90798833
5-hydroxy-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 90739298
4-[(1S,7S)-8-(cyclopropanecarbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile
CID 91254134
methyl 2-[(1R)-4-(1-cyanoisoquinolin-4-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-8-yl]-2-oxoacetate
CID 91104958
(1S,7S)-5-hydroxy-4-naphthalen-1-yl-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 91119980
4-[5-hydroxy-8-(3-methylbenzoyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile
CID 91429347
4-[(1S,7S)-8-(3,3-dimethylbutanoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile
CID 91180342
4-[(1R)-8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile
CID 91280289
2-chloro-4-[(1R)-8-[2-(4-chlorophenoxy)acetyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile
CID 91326610
4-[(1R)-5-hydroxy-3-oxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile
CID 91279236

Frequently Asked Questions

What is the IUPAC name of 5-(5-hydroxy-3-oxo-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl)-3-methylpyridine-2-carbonitrile?
The IUPAC name of 5-(5-hydroxy-3-oxo-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl)-3-methylpyridine-2-carbonitrile (CID 91556918) is 5-(5-hydroxy-3-oxo-8-propanoyl-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-(5-hydroxy-3-oxo-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl)-3-methylpyridine-2-carbonitrile?
The canonical SMILES for 5-(5-hydroxy-3-oxo-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl)-3-methylpyridine-2-carbonitrile is CCC(=O)N1CC2CC1c1c(O)n(-c3cnc(C#N)c(C)c3)c(=O)n12.
What is the InChIKey of 5-(5-hydroxy-3-oxo-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl)-3-methylpyridine-2-carbonitrile?
The InChIKey is RSWFJKIMXRVDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-3-14(23)20-8-11-5-13(20)15-16(24)22(17(25)21(11)15)10-4-9(2)12(6-18)19-7-10/h4,7,11,13,24H,3,5,8H2,1-2H3.
What are the key properties of 5-(5-hydroxy-3-oxo-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl)-3-methylpyridine-2-carbonitrile?
5-(5-hydroxy-3-oxo-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl)-3-methylpyridine-2-carbonitrile has a molecular weight of 339.36 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-hydroxy-3-oxo-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl)-3-methylpyridine-2-carbonitrile is sourced from PubChem (CID 91556918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).