1-(4-benzoylpiperazin-1-yl)-2-[7-(3-methyl-1,2,4-triazol-1-yl)-1,4-dihydropyrrolo[2,3-c]pyridin-4-id-3-yl]ethane-1,2-dione;butane;carbanide;molecular hydrogen;yttrium

C28H35N7O3Y-2 — CID 155742868

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[7-(3-methyl-1,2,4-triazol-1-yl)-1,4-dihydropyrrolo[2,3-c]pyridin-4-id-3-yl]ethane-1,2-dione;butane;carbanide;molecular hydrogen;yttrium
SMILESCCCC.Cc1ncn(-c2nc[c-]c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1.[CH3-].[H][H].[Y]
InChIInChI=1S/C23H20N7O3.C4H10.CH3.Y.H2/c1-15-26-14-30(27-15)21-19-17(7-8-24-21)18(13-25-19)20(31)23(33)29-11-9-28(10-12-29)22(32)16-5-3-2-4-6-16;1-3-4-2;;;/h2-6,8,13-14,25H,9-12H2,1H3;3-4H2,1-2H3;1H3;;1H/q-1;;-1;;
InChIKeyYSSNOICTPXFNIH-UHFFFAOYSA-N
MW606.54 g/mol
LogP3.92
Rot. Bonds5

About 1-(4-benzoylpiperazin-1-yl)-2-[7-(3-methyl-1,2,4-triazol-1-yl)-1,4-dihydropyrrolo[2,3-c]pyridin-4-id-3-yl]ethane-1,2-dione;butane;carbanide;molecular hydrogen;yttrium

1-(4-benzoylpiperazin-1-yl)-2-[7-(3-methyl-1,2,4-triazol-1-yl)-1,4-dihydropyrrolo[2,3-c]pyridin-4-id-3-yl]ethane-1,2-dione;butane;carbanide;molecular hydrogen;yttrium (PubChem CID 155742868) has the molecular formula C28H35N7O3Y-2 and a molecular weight of 606.54 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[7-(3-methyl-1,2,4-triazol-1-yl)-1,4-dihydropyrrolo[2,3-c]pyridin-4-id-3-yl]ethane-1,2-dione;butane;carbanide;molecular hydrogen;yttrium.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-[7-(3-methyl-1,2,4-triazol-1-yl)-1,4-dihydropyrrolo[2,3-c]pyridin-4-id-3-yl]ethane-1,2-dione;butane;carbanide;molecular hydrogen;yttrium
PubChem CID155742868
Molecular FormulaC28H35N7O3Y-2
Molecular Weight606.54 g/mol
Exact Mass606.19
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[7-(3-methyl-1,2,4-triazol-1-yl)-1,4-dihydropyrrolo[2,3-c]pyridin-4-id-3-yl]ethane-1,2-dione;butane;carbanide;molecular hydrogen;yttrium
SMILESCCCC.Cc1ncn(-c2nc[c-]c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1.[CH3-].[H][H].[Y]
InChIInChI=1S/C23H20N7O3.C4H10.CH3.Y.H2/c1-15-26-14-30(27-15)21-19-17(7-8-24-21)18(13-25-19)20(31)23(33)29-11-9-28(10-12-29)22(32)16-5-3-2-4-6-16;1-3-4-2;;;/h2-6,8,13-14,25H,9-12H2,1H3;3-4H2,1-2H3;1H3;;1H/q-1;;-1;;
InChIKeyYSSNOICTPXFNIH-UHFFFAOYSA-N
XLogP3.92
TPSA117.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.54
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-(4-benzoylpiperazin-1-yl)-2-[7-(3-methyl-1,2,4-triazol-1-yl)-1,4-dihydropyrrolo[2,3-c]pyridin-4-id-3-yl]ethane-1,2-dione;butane;carbanide;molecular hydrogen;yttrium with MolForge

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-imino-2-[4-methyl-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethanone
CID 163689356
1-(1-benzoyl-1,6-diazaspiro[2.5]octan-6-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;molecular hydrogen
CID 144823910
1-(4-benzoylpiperazin-1-yl)-2-(7-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 506229
1-(4-benzoylpiperazin-1-yl)-2-(4-methyl-7-pyrimidin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 59113457
1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 59693927
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
1-[4-[[3-(hydroxymethyl)phenyl]-phenylmethylidene]piperidin-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;methane
CID 160515526
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
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
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 506244
1-(4-benzoylpiperazin-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;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135465407
1-(4-benzoylpiperazin-1-yl)-2-[4-methyl-7-(1,3-thiazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 59069157

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[7-(3-methyl-1,2,4-triazol-1-yl)-1,4-dihydropyrrolo[2,3-c]pyridin-4-id-3-yl]ethane-1,2-dione;butane;carbanide;molecular hydrogen;yttrium?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[7-(3-methyl-1,2,4-triazol-1-yl)-1,4-dihydropyrrolo[2,3-c]pyridin-4-id-3-yl]ethane-1,2-dione;butane;carbanide;molecular hydrogen;yttrium (CID 155742868) is 1-(4-benzoylpiperazin-1-yl)-2-[7-(3-methyl-1,2,4-triazol-1-yl)-1,4-dihydropyrrolo[2,3-c]pyridin-4-id-3-yl]ethane-1,2-dione;butane;carbanide;molecular hydrogen;yttrium.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-[7-(3-methyl-1,2,4-triazol-1-yl)-1,4-dihydropyrrolo[2,3-c]pyridin-4-id-3-yl]ethane-1,2-dione;butane;carbanide;molecular hydrogen;yttrium?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[7-(3-methyl-1,2,4-triazol-1-yl)-1,4-dihydropyrrolo[2,3-c]pyridin-4-id-3-yl]ethane-1,2-dione;butane;carbanide;molecular hydrogen;yttrium is CCCC.Cc1ncn(-c2nc[c-]c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1.[CH3-].[H][H].[Y].
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[7-(3-methyl-1,2,4-triazol-1-yl)-1,4-dihydropyrrolo[2,3-c]pyridin-4-id-3-yl]ethane-1,2-dione;butane;carbanide;molecular hydrogen;yttrium?
The InChIKey is YSSNOICTPXFNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N7O3.C4H10.CH3.Y.H2/c1-15-26-14-30(27-15)21-19-17(7-8-24-21)18(13-25-19)20(31)23(33)29-11-9-28(10-12-29)22(32)16-5-3-2-4-6-16;1-3-4-2;;;/h2-6,8,13-14,25H,9-12H2,1H3;3-4H2,1-2H3;1H3;;1H/q-1;;-1;;.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[7-(3-methyl-1,2,4-triazol-1-yl)-1,4-dihydropyrrolo[2,3-c]pyridin-4-id-3-yl]ethane-1,2-dione;butane;carbanide;molecular hydrogen;yttrium?
1-(4-benzoylpiperazin-1-yl)-2-[7-(3-methyl-1,2,4-triazol-1-yl)-1,4-dihydropyrrolo[2,3-c]pyridin-4-id-3-yl]ethane-1,2-dione;butane;carbanide;molecular hydrogen;yttrium has a molecular weight of 606.54 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-[7-(3-methyl-1,2,4-triazol-1-yl)-1,4-dihydropyrrolo[2,3-c]pyridin-4-id-3-yl]ethane-1,2-dione;butane;carbanide;molecular hydrogen;yttrium is sourced from PubChem (CID 155742868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).