[3-[2-[4-[cyano(pyridin-2-yl)methylidene]piperazin-4-ium-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate

C25H25N9O7P+ — CID 140830812

IUPAC[3-[2-[4-[cyano(pyridin-2-yl)methylidene]piperazin-4-ium-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate
SMILESCOc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CC[N+](=C(C#N)c3ccccn3)CC1)cn2COP(=O)(O)O
InChIInChI=1S/C25H24N9O7P/c1-16-29-14-34(30-16)24-22-21(20(40-2)12-28-24)17(13-33(22)15-41-42(37,38)39)23(35)25(36)32-9-7-31(8-10-32)19(11-26)18-5-3-4-6-27-18/h3-6,12-14H,7-10,15H2,1-2H3,(H-,37,38,39)/p+1
InChIKeyJVOQSCHRNGTWAL-UHFFFAOYSA-O
MW594.51 g/mol
LogP0.45
Rot. Bonds8

About [3-[2-[4-[cyano(pyridin-2-yl)methylidene]piperazin-4-ium-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate

[3-[2-[4-[cyano(pyridin-2-yl)methylidene]piperazin-4-ium-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate (PubChem CID 140830812) has the molecular formula C25H25N9O7P+ and a molecular weight of 594.51 g/mol. Its IUPAC name is [3-[2-[4-[cyano(pyridin-2-yl)methylidene]piperazin-4-ium-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[3-[2-[4-[cyano(pyridin-2-yl)methylidene]piperazin-4-ium-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate
PubChem CID140830812
Molecular FormulaC25H25N9O7P+
Molecular Weight594.51 g/mol
Exact Mass594.16
IUPAC Name[3-[2-[4-[cyano(pyridin-2-yl)methylidene]piperazin-4-ium-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate
SMILESCOc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CC[N+](=C(C#N)c3ccccn3)CC1)cn2COP(=O)(O)O
InChIInChI=1S/C25H24N9O7P/c1-16-29-14-34(30-16)24-22-21(20(40-2)12-28-24)17(13-33(22)15-41-42(37,38)39)23(35)25(36)32-9-7-31(8-10-32)19(11-26)18-5-3-4-6-27-18/h3-6,12-14H,7-10,15H2,1-2H3,(H-,37,38,39)/p+1
InChIKeyJVOQSCHRNGTWAL-UHFFFAOYSA-O
XLogP0.45
TPSA201.59 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.51
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl methyl hydrogen phosphate
CID 71132478
magnesium bis([3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl hydrogen phosphate)
CID 11636649
1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylcyclopropyl)piperazin-1-yl]ethane-1,2-dione
CID 86274793
ethyl 2-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]pyridine-3-carboxylate
CID 24874923
[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-7-(4,5-dihydrotriazol-1-yl)-4-fluoropyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate
CID 147049692
1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5279800
1-[2,2,3,3,5,5,6,6-octadeuterio-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[2,2,3,3,5,5,6,6-octadeuterio-4-(3,4,6-trideuterio-5-methylpyridine-2-carbonyl)piperazin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3,4,6-trideuterio-5-methylpyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 161036280
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1-(chloromethyl)-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridine-4-carbaldehyde
CID 163682365
2-[1-[2-[4-methoxy-7-(2-methylsulfonylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-pyridin-2-ylacetonitrile
CID 10482863
1-(4-hydroxy-8-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 44555788
1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethane-1,2-dione
CID 44555664
1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(1-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(1-pyridin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)ethane-1,2-dione
CID 159485643

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-[cyano(pyridin-2-yl)methylidene]piperazin-4-ium-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate?
The IUPAC name of [3-[2-[4-[cyano(pyridin-2-yl)methylidene]piperazin-4-ium-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate (CID 140830812) is [3-[2-[4-[cyano(pyridin-2-yl)methylidene]piperazin-4-ium-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [3-[2-[4-[cyano(pyridin-2-yl)methylidene]piperazin-4-ium-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate?
The canonical SMILES for [3-[2-[4-[cyano(pyridin-2-yl)methylidene]piperazin-4-ium-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate is COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CC[N+](=C(C#N)c3ccccn3)CC1)cn2COP(=O)(O)O.
What is the InChIKey of [3-[2-[4-[cyano(pyridin-2-yl)methylidene]piperazin-4-ium-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate?
The InChIKey is JVOQSCHRNGTWAL-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H24N9O7P/c1-16-29-14-34(30-16)24-22-21(20(40-2)12-28-24)17(13-33(22)15-41-42(37,38)39)23(35)25(36)32-9-7-31(8-10-32)19(11-26)18-5-3-4-6-27-18/h3-6,12-14H,7-10,15H2,1-2H3,(H-,37,38,39)/p+1.
What are the key properties of [3-[2-[4-[cyano(pyridin-2-yl)methylidene]piperazin-4-ium-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate?
[3-[2-[4-[cyano(pyridin-2-yl)methylidene]piperazin-4-ium-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate has a molecular weight of 594.51 g/mol, XLogP of 0.45, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[4-[cyano(pyridin-2-yl)methylidene]piperazin-4-ium-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 140830812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).