ethyl 2-[[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]-[1,2,4]triazolo[1,5-b]pyridazine-2-carbonyl]amino]acetate

C31H37N7O4 — CID 22989377

IUPACethyl 2-[[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]-[1,2,4]triazolo[1,5-b]pyridazine-2-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1nc2ccc(NCCCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)nn2n1
InChIInChI=1S/C31H37N7O4/c1-2-41-28(39)22-33-31(40)30-34-27-15-14-26(35-38(27)36-30)32-18-9-19-37-20-16-25(17-21-37)42-29(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-8,10-15,25,29H,2,9,16-22H2,1H3,(H,32,35)(H,33,40)
InChIKeyFXISNAKKJPUKEZ-UHFFFAOYSA-N
MW571.68 g/mol
LogP3.49
Rot. Bonds13

About ethyl 2-[[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]-[1,2,4]triazolo[1,5-b]pyridazine-2-carbonyl]amino]acetate

ethyl 2-[[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]-[1,2,4]triazolo[1,5-b]pyridazine-2-carbonyl]amino]acetate (PubChem CID 22989377) has the molecular formula C31H37N7O4 and a molecular weight of 571.68 g/mol. Its IUPAC name is ethyl 2-[[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]-[1,2,4]triazolo[1,5-b]pyridazine-2-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]-[1,2,4]triazolo[1,5-b]pyridazine-2-carbonyl]amino]acetate
PubChem CID22989377
Molecular FormulaC31H37N7O4
Molecular Weight571.68 g/mol
Exact Mass571.29
IUPAC Nameethyl 2-[[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]-[1,2,4]triazolo[1,5-b]pyridazine-2-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1nc2ccc(NCCCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)nn2n1
InChIInChI=1S/C31H37N7O4/c1-2-41-28(39)22-33-31(40)30-34-27-15-14-26(35-38(27)36-30)32-18-9-19-37-20-16-25(17-21-37)42-29(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-8,10-15,25,29H,2,9,16-22H2,1H3,(H,32,35)(H,33,40)
InChIKeyFXISNAKKJPUKEZ-UHFFFAOYSA-N
XLogP3.49
TPSA122.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.68
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2-[[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]-[1,2,4]triazolo[1,5-b]pyridazine-2-carbonyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoate
CID 19874399
N-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-2-propan-2-ylimidazo[1,2-b]pyridazin-6-amine;hydrochloride
CID 70104117
ethyl 4-(4-benzhydryloxypiperidin-1-yl)-3-oxobutanoate
CID 150642644
2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]-7-methylimidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoic acid
CID 22989282
ethyl 4-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]butanoate
CID 139601780
ethyl 4-[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoate
CID 54498618
6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-2-tert-butyl-[1,2,4]triazolo[1,5-b]pyridazine;(E)-but-2-enedioic acid
CID 22989274
4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one;phosphoric acid
CID 67421040
methyl 6-[4-[phenyl-(4-propan-2-ylphenyl)methoxy]piperidin-1-yl]hexanoate
CID 139601779
2-[3-[4-[(4-chlorophenyl)-phenylmethoxy]piperidin-1-yl]propylamino]-4-methylphenol
CID 10253913
3-(4-benzhydryloxypiperidin-1-yl)propan-1-amine;2-methylpropanoic acid
CID 158283333
but-2-enedioic acid;6-[4-[(4-tert-butylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoic acid
CID 67903218

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]-[1,2,4]triazolo[1,5-b]pyridazine-2-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]-[1,2,4]triazolo[1,5-b]pyridazine-2-carbonyl]amino]acetate (CID 22989377) is ethyl 2-[[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]-[1,2,4]triazolo[1,5-b]pyridazine-2-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]-[1,2,4]triazolo[1,5-b]pyridazine-2-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]-[1,2,4]triazolo[1,5-b]pyridazine-2-carbonyl]amino]acetate is CCOC(=O)CNC(=O)c1nc2ccc(NCCCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)nn2n1.
What is the InChIKey of ethyl 2-[[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]-[1,2,4]triazolo[1,5-b]pyridazine-2-carbonyl]amino]acetate?
The InChIKey is FXISNAKKJPUKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O4/c1-2-41-28(39)22-33-31(40)30-34-27-15-14-26(35-38(27)36-30)32-18-9-19-37-20-16-25(17-21-37)42-29(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-8,10-15,25,29H,2,9,16-22H2,1H3,(H,32,35)(H,33,40).
What are the key properties of ethyl 2-[[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]-[1,2,4]triazolo[1,5-b]pyridazine-2-carbonyl]amino]acetate?
ethyl 2-[[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]-[1,2,4]triazolo[1,5-b]pyridazine-2-carbonyl]amino]acetate has a molecular weight of 571.68 g/mol, XLogP of 3.49, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]-[1,2,4]triazolo[1,5-b]pyridazine-2-carbonyl]amino]acetate is sourced from PubChem (CID 22989377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).