methyl 2-[[1-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate

C22H24N6O3 — CID 121103795

IUPACmethyl 2-[[1-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1CCCN(c2ccc(-n3ccnc3C)nn2)C1
InChIInChI=1S/C22H24N6O3/c1-15-23-11-13-28(15)20-10-9-19(25-26-20)27-12-5-6-16(14-27)21(29)24-18-8-4-3-7-17(18)22(30)31-2/h3-4,7-11,13,16H,5-6,12,14H2,1-2H3,(H,24,29)
InChIKeyRGQSBPMZLYTEBB-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.61
Rot. Bonds5

About methyl 2-[[1-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate

methyl 2-[[1-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate (PubChem CID 121103795) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is methyl 2-[[1-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate
PubChem CID121103795
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Namemethyl 2-[[1-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1CCCN(c2ccc(-n3ccnc3C)nn2)C1
InChIInChI=1S/C22H24N6O3/c1-15-23-11-13-28(15)20-10-9-19(25-26-20)27-12-5-6-16(14-27)21(29)24-18-8-4-3-7-17(18)22(30)31-2/h3-4,7-11,13,16H,5-6,12,14H2,1-2H3,(H,24,29)
InChIKeyRGQSBPMZLYTEBB-UHFFFAOYSA-N
XLogP2.61
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[1-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

1-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 121103839
1-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]-N-quinolin-8-ylpiperidine-3-carboxamide
CID 121103941
N-(2-carbamoylphenyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121103999
methyl 2-[[(3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate
CID 94920585
methyl 2-[[(3S)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate
CID 97428784
1-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]-N-(2-oxochromen-3-yl)piperidine-3-carboxamide
CID 121103913
N-(3-fluorophenyl)-1-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121103828
N-(3-acetylphenyl)-1-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121103793
1-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 121103832
1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]-N-[2-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
CID 121104134
N-(4-butylphenyl)-1-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121103838
1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]-N-pyrimidin-2-ylpiperidine-3-carboxamide
CID 121104107

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[1-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate (CID 121103795) is methyl 2-[[1-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[1-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[1-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C1CCCN(c2ccc(-n3ccnc3C)nn2)C1.
What is the InChIKey of methyl 2-[[1-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate?
The InChIKey is RGQSBPMZLYTEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-15-23-11-13-28(15)20-10-9-19(25-26-20)27-12-5-6-16(14-27)21(29)24-18-8-4-3-7-17(18)22(30)31-2/h3-4,7-11,13,16H,5-6,12,14H2,1-2H3,(H,24,29).
What are the key properties of methyl 2-[[1-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate?
methyl 2-[[1-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate has a molecular weight of 420.47 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 121103795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).