tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;carbanide;methanol;molecular hydrogen;palladium

C44H59N8O7Pd- — CID 159910633

IUPACtert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;carbanide;methanol;molecular hydrogen;palladium
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(CC(=O)Cc3ccccn3)nn2)C1.CC(C)(C)OC(=O)N1CCC(c2ccc(CC(=O)Cc3ccccn3)nn2)C1.CO.[CH3-].[H][H].[Pd]
InChIInChI=1S/C21H26N4O3.C21H24N4O3.CH4O.CH3.Pd.H2/c2*1-21(2,3)28-20(27)25-11-9-15(14-25)19-8-7-17(23-24-19)13-18(26)12-16-6-4-5-10-22-16;1-2;;;/h4-8,10,15H,9,11-14H2,1-3H3;4-10H,11-14H2,1-3H3;2H,1H3;1H3;;1H/q;;;-1;;
InChIKeyVVBGZWFKRCENPR-UHFFFAOYSA-N
MW918.42 g/mol
LogP6.11
Rot. Bonds10

About tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;carbanide;methanol;molecular hydrogen;palladium

tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;carbanide;methanol;molecular hydrogen;palladium (PubChem CID 159910633) has the molecular formula C44H59N8O7Pd- and a molecular weight of 918.42 g/mol. Its IUPAC name is tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;carbanide;methanol;molecular hydrogen;palladium.

Molecular Properties

Compound Nametert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;carbanide;methanol;molecular hydrogen;palladium
PubChem CID159910633
Molecular FormulaC44H59N8O7Pd-
Molecular Weight918.42 g/mol
Exact Mass917.35
IUPAC Nametert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;carbanide;methanol;molecular hydrogen;palladium
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(CC(=O)Cc3ccccn3)nn2)C1.CC(C)(C)OC(=O)N1CCC(c2ccc(CC(=O)Cc3ccccn3)nn2)C1.CO.[CH3-].[H][H].[Pd]
InChIInChI=1S/C21H26N4O3.C21H24N4O3.CH4O.CH3.Pd.H2/c2*1-21(2,3)28-20(27)25-11-9-15(14-25)19-8-7-17(23-24-19)13-18(26)12-16-6-4-5-10-22-16;1-2;;;/h4-8,10,15H,9,11-14H2,1-3H3;4-10H,11-14H2,1-3H3;2H,1H3;1H3;;1H/q;;;-1;;
InChIKeyVVBGZWFKRCENPR-UHFFFAOYSA-N
XLogP6.11
TPSA190.79 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.42
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;carbanide;methanol;molecular hydrogen;palladium with MolForge

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Related Compounds

1-[6-[3-[6-(2-Oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]cyclopentyl]pyridazin-3-yl]-3-pyridin-2-ylpropan-2-one
CID 140785582
ethane;3-methyl-6-[(1S,3S)-3-(6-methylpyridazin-3-yl)cyclohexyl]pyridazine;propane;bis(1-pyridin-2-ylpropan-2-one)
CID 144928657
ethane;3-methyl-6-[(1R,3R)-3-(6-methylpyridazin-3-yl)cyclohexyl]pyridazine;bis(1-pyridin-2-ylpropan-2-one)
CID 144928774
1-[6-[(1S,3R)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]cyclopentyl]pyridazin-3-yl]-3-pyridin-2-ylpropan-2-one
CID 148863848
acetic acid;tert-butyl (3R)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;1-pyridin-2-yl-3-[6-[(3R)-pyrrolidin-3-yl]pyridazin-3-yl]propan-2-one
CID 157077417
tert-butyl (3R)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate
CID 157204922
Tert-butyl 4-[2-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)ethyl]piperidine-1-carboxylate
CID 157391807
Tert-butyl 4-[6-[3-[4-(2-methyl-4-pyridinyl)pyrazol-1-yl]-2-oxopropyl]-3-pyridinyl]piperazine-1-carboxylate
CID 157487456
1-[5-(aminomethyl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[5-(aminomethyl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one
CID 157771371
1-(6-Bromopyridazin-3-yl)-3-pyridin-2-ylpropan-2-one;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
CID 158785814
4-(1-acetylpiperidin-4-yl)-1-pyridin-2-ylbutan-2-one;tert-butyl N-(1-acetylpiperidin-4-yl)-N-(2-oxo-3-pyridin-2-ylpropyl)carbamate
CID 159275448
1-[6-[3-[6-(2-Oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]cycloheptyl]pyridazin-3-yl]-3-pyridin-2-ylpropan-2-one
CID 159450606

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;carbanide;methanol;molecular hydrogen;palladium?
The IUPAC name of tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;carbanide;methanol;molecular hydrogen;palladium (CID 159910633) is tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;carbanide;methanol;molecular hydrogen;palladium.
What is the SMILES notation for tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;carbanide;methanol;molecular hydrogen;palladium?
The canonical SMILES for tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;carbanide;methanol;molecular hydrogen;palladium is CC(C)(C)OC(=O)N1CC=C(c2ccc(CC(=O)Cc3ccccn3)nn2)C1.CC(C)(C)OC(=O)N1CCC(c2ccc(CC(=O)Cc3ccccn3)nn2)C1.CO.[CH3-].[H][H].[Pd].
What is the InChIKey of tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;carbanide;methanol;molecular hydrogen;palladium?
The InChIKey is VVBGZWFKRCENPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3.C21H24N4O3.CH4O.CH3.Pd.H2/c2*1-21(2,3)28-20(27)25-11-9-15(14-25)19-8-7-17(23-24-19)13-18(26)12-16-6-4-5-10-22-16;1-2;;;/h4-8,10,15H,9,11-14H2,1-3H3;4-10H,11-14H2,1-3H3;2H,1H3;1H3;;1H/q;;;-1;;.
What are the key properties of tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;carbanide;methanol;molecular hydrogen;palladium?
tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;carbanide;methanol;molecular hydrogen;palladium has a molecular weight of 918.42 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;carbanide;methanol;molecular hydrogen;palladium is sourced from PubChem (CID 159910633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).