methyl 4-[[1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-4-carbonyl]amino]benzoate

C23H23N5O3 — CID 30365220

IUPACmethyl 4-[[1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCN(c3ccc(-c4cccnc4)nn3)CC2)cc1
InChIInChI=1S/C23H23N5O3/c1-31-23(30)17-4-6-19(7-5-17)25-22(29)16-10-13-28(14-11-16)21-9-8-20(26-27-21)18-3-2-12-24-15-18/h2-9,12,15-16H,10-11,13-14H2,1H3,(H,25,29)
InChIKeyIYGWBFMBBDLOSR-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.18
Rot. Bonds5

About methyl 4-[[1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-4-carbonyl]amino]benzoate

methyl 4-[[1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-4-carbonyl]amino]benzoate (PubChem CID 30365220) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is methyl 4-[[1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-4-carbonyl]amino]benzoate
PubChem CID30365220
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Namemethyl 4-[[1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCN(c3ccc(-c4cccnc4)nn3)CC2)cc1
InChIInChI=1S/C23H23N5O3/c1-31-23(30)17-4-6-19(7-5-17)25-22(29)16-10-13-28(14-11-16)21-9-8-20(26-27-21)18-3-2-12-24-15-18/h2-9,12,15-16H,10-11,13-14H2,1H3,(H,25,29)
InChIKeyIYGWBFMBBDLOSR-UHFFFAOYSA-N
XLogP3.18
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-4-carbonyl]amino]benzoate (CID 30365220) is methyl 4-[[1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-4-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C2CCN(c3ccc(-c4cccnc4)nn3)CC2)cc1.
What is the InChIKey of methyl 4-[[1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-4-carbonyl]amino]benzoate?
The InChIKey is IYGWBFMBBDLOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-31-23(30)17-4-6-19(7-5-17)25-22(29)16-10-13-28(14-11-16)21-9-8-20(26-27-21)18-3-2-12-24-15-18/h2-9,12,15-16H,10-11,13-14H2,1H3,(H,25,29).
What are the key properties of methyl 4-[[1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-4-carbonyl]amino]benzoate?
methyl 4-[[1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-4-carbonyl]amino]benzoate has a molecular weight of 417.47 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 30365220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).