methyl 2-[[1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-4-carbonyl]amino]benzoate

C25H26N4O3 — CID 30363740

IUPACmethyl 2-[[1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1CCN(c2ccc(-c3ccccc3C)nn2)CC1
InChIInChI=1S/C25H26N4O3/c1-17-7-3-4-8-19(17)22-11-12-23(28-27-22)29-15-13-18(14-16-29)24(30)26-21-10-6-5-9-20(21)25(31)32-2/h3-12,18H,13-16H2,1-2H3,(H,26,30)
InChIKeyFHYXMMXJPFQNDH-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.09
Rot. Bonds5

About methyl 2-[[1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-4-carbonyl]amino]benzoate

methyl 2-[[1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-4-carbonyl]amino]benzoate (PubChem CID 30363740) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is methyl 2-[[1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-4-carbonyl]amino]benzoate
PubChem CID30363740
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Namemethyl 2-[[1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1CCN(c2ccc(-c3ccccc3C)nn2)CC1
InChIInChI=1S/C25H26N4O3/c1-17-7-3-4-8-19(17)22-11-12-23(28-27-22)29-15-13-18(14-16-29)24(30)26-21-10-6-5-9-20(21)25(31)32-2/h3-12,18H,13-16H2,1-2H3,(H,26,30)
InChIKeyFHYXMMXJPFQNDH-UHFFFAOYSA-N
XLogP4.09
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-4-carbonyl]amino]benzoate (CID 30363740) is methyl 2-[[1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-4-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C1CCN(c2ccc(-c3ccccc3C)nn2)CC1.
What is the InChIKey of methyl 2-[[1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-4-carbonyl]amino]benzoate?
The InChIKey is FHYXMMXJPFQNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-17-7-3-4-8-19(17)22-11-12-23(28-27-22)29-15-13-18(14-16-29)24(30)26-21-10-6-5-9-20(21)25(31)32-2/h3-12,18H,13-16H2,1-2H3,(H,26,30).
What are the key properties of methyl 2-[[1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-4-carbonyl]amino]benzoate?
methyl 2-[[1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-4-carbonyl]amino]benzoate has a molecular weight of 430.51 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 30363740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).