methyl 6-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxylate

C21H28N6O2 — CID 133279613

IUPACmethyl 6-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CCCC(CN3CCN(c4ccccn4)CC3)C2)nn1
InChIInChI=1S/C21H28N6O2/c1-29-21(28)18-7-8-20(24-23-18)27-10-4-5-17(16-27)15-25-11-13-26(14-12-25)19-6-2-3-9-22-19/h2-3,6-9,17H,4-5,10-16H2,1H3
InChIKeyCEMCQJORKDJCDC-UHFFFAOYSA-N
MW396.50 g/mol
LogP1.70
Rot. Bonds5

About methyl 6-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxylate

methyl 6-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxylate (PubChem CID 133279613) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is methyl 6-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxylate
PubChem CID133279613
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Namemethyl 6-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CCCC(CN3CCN(c4ccccn4)CC3)C2)nn1
InChIInChI=1S/C21H28N6O2/c1-29-21(28)18-7-8-20(24-23-18)27-10-4-5-17(16-27)15-25-11-13-26(14-12-25)19-6-2-3-9-22-19/h2-3,6-9,17H,4-5,10-16H2,1H3
InChIKeyCEMCQJORKDJCDC-UHFFFAOYSA-N
XLogP1.70
TPSA74.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 6-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxylate with MolForge

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Related Compounds

methyl 6-[3-(morpholin-4-ylmethyl)piperidin-1-yl]pyridazine-3-carboxylate
CID 133322299
methyl 2-[(3S)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]acetate
CID 124721465
methyl 6-[3-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxylate
CID 60979698
methyl 4-chloro-2-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 133279621
2-methyl-1-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]propan-2-ol
CID 110932614
2-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-1,3-oxazole-4-carboxylic acid
CID 146134518
6-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]tetrazolo[1,5-b]pyridazine
CID 133279638
(2R)-2-methyl-1-[(3S)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-1-one
CID 94799591
2-chloro-6-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]pyrazine
CID 133279639
methyl 6-[3-(aminomethyl)pyrrolidin-1-yl]pyridazine-3-carboxylate
CID 62063099
5-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]pentan-1-ol
CID 110923901
3-methyl-1-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]but-2-en-1-one
CID 95299376

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxylate?
The IUPAC name of methyl 6-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxylate (CID 133279613) is methyl 6-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxylate?
The canonical SMILES for methyl 6-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxylate is COC(=O)c1ccc(N2CCCC(CN3CCN(c4ccccn4)CC3)C2)nn1.
What is the InChIKey of methyl 6-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxylate?
The InChIKey is CEMCQJORKDJCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-29-21(28)18-7-8-20(24-23-18)27-10-4-5-17(16-27)15-25-11-13-26(14-12-25)19-6-2-3-9-22-19/h2-3,6-9,17H,4-5,10-16H2,1H3.
What are the key properties of methyl 6-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxylate?
methyl 6-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxylate has a molecular weight of 396.50 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxylate is sourced from PubChem (CID 133279613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).