[(1R,3R,4R,5S)-3-cyano-3-[4-(hexanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-methylpropanoate

C22H27N5O6 — CID 170288103

IUPAC[(1R,3R,4R,5S)-3-cyano-3-[4-(hexanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-methylpropanoate
SMILESCCCCCC(=O)Nc1ncnn2c([C@]3(C#N)O[C@@H]4C(OC(=O)C(C)C)[C@]4(O)[C@H]3O)ccc12
InChIInChI=1S/C22H27N5O6/c1-4-5-6-7-15(28)26-18-13-8-9-14(27(13)25-11-24-18)21(10-23)20(30)22(31)16(17(22)33-21)32-19(29)12(2)3/h8-9,11-12,16-17,20,30-31H,4-7H2,1-3H3,(H,24,25,26,28)/t16?,17-,20+,21+,22-/m1/s1
InChIKeyBHUXFNWQYXZWKI-DMWNDTRGSA-N
MW457.49 g/mol
LogP1.04
Rot. Bonds8

About [(1R,3R,4R,5S)-3-cyano-3-[4-(hexanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-methylpropanoate

[(1R,3R,4R,5S)-3-cyano-3-[4-(hexanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-methylpropanoate (PubChem CID 170288103) has the molecular formula C22H27N5O6 and a molecular weight of 457.49 g/mol. Its IUPAC name is [(1R,3R,4R,5S)-3-cyano-3-[4-(hexanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1R,3R,4R,5S)-3-cyano-3-[4-(hexanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-methylpropanoate
PubChem CID170288103
Molecular FormulaC22H27N5O6
Molecular Weight457.49 g/mol
Exact Mass457.20
IUPAC Name[(1R,3R,4R,5S)-3-cyano-3-[4-(hexanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-methylpropanoate
SMILESCCCCCC(=O)Nc1ncnn2c([C@]3(C#N)O[C@@H]4C(OC(=O)C(C)C)[C@]4(O)[C@H]3O)ccc12
InChIInChI=1S/C22H27N5O6/c1-4-5-6-7-15(28)26-18-13-8-9-14(27(13)25-11-24-18)21(10-23)20(30)22(31)16(17(22)33-21)32-19(29)12(2)3/h8-9,11-12,16-17,20,30-31H,4-7H2,1-3H3,(H,24,25,26,28)/t16?,17-,20+,21+,22-/m1/s1
InChIKeyBHUXFNWQYXZWKI-DMWNDTRGSA-N
XLogP1.04
TPSA159.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R,3R,4R,5S)-3-cyano-3-[4-(hexanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-methylpropanoate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-methylpropanoate
CID 167257928
[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-phenylacetate
CID 166530751
[(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl (2S)-2,3-dimethylbutanoate
CID 170054877
[(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate
CID 167334662
[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 3-methylbutanoate
CID 166530782
[(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] 2-methylpropanoate
CID 170056368
pentyl N-[7-[(2R,3R,4S,5R)-2-cyano-5-[dideuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate
CID 168841133
[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-methylpropanoate
CID 168841339
[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl propanoate
CID 166531031
[(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
CID 167257744
[(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-oxo-sulfanylphosphanium
CID 167057289
[(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-(3-cyanoanilino)-3-octadecoxypropyl] hydrogen phosphate
CID 167057340

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,5S)-3-cyano-3-[4-(hexanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-methylpropanoate?
The IUPAC name of [(1R,3R,4R,5S)-3-cyano-3-[4-(hexanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-methylpropanoate (CID 170288103) is [(1R,3R,4R,5S)-3-cyano-3-[4-(hexanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-methylpropanoate.
What is the SMILES notation for [(1R,3R,4R,5S)-3-cyano-3-[4-(hexanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-methylpropanoate?
The canonical SMILES for [(1R,3R,4R,5S)-3-cyano-3-[4-(hexanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-methylpropanoate is CCCCCC(=O)Nc1ncnn2c([C@]3(C#N)O[C@@H]4C(OC(=O)C(C)C)[C@]4(O)[C@H]3O)ccc12.
What is the InChIKey of [(1R,3R,4R,5S)-3-cyano-3-[4-(hexanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-methylpropanoate?
The InChIKey is BHUXFNWQYXZWKI-DMWNDTRGSA-N. The full InChI is InChI=1S/C22H27N5O6/c1-4-5-6-7-15(28)26-18-13-8-9-14(27(13)25-11-24-18)21(10-23)20(30)22(31)16(17(22)33-21)32-19(29)12(2)3/h8-9,11-12,16-17,20,30-31H,4-7H2,1-3H3,(H,24,25,26,28)/t16?,17-,20+,21+,22-/m1/s1.
What are the key properties of [(1R,3R,4R,5S)-3-cyano-3-[4-(hexanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-methylpropanoate?
[(1R,3R,4R,5S)-3-cyano-3-[4-(hexanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-methylpropanoate has a molecular weight of 457.49 g/mol, XLogP of 1.04, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R,5S)-3-cyano-3-[4-(hexanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-methylpropanoate is sourced from PubChem (CID 170288103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).