N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide

C17H27N7O — CID 119653759

IUPACN-(3-amino-2,2-dimethylpropyl)-N-methyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
SMILESCN(CC(C)(C)CN)C(=O)C1CCN(c2ccc3nncn3n2)CC1
InChIInChI=1S/C17H27N7O/c1-17(2,10-18)11-22(3)16(25)13-6-8-23(9-7-13)15-5-4-14-20-19-12-24(14)21-15/h4-5,12-13H,6-11,18H2,1-3H3
InChIKeyOHHZATJKXPMVSE-UHFFFAOYSA-N
MW345.45 g/mol
LogP0.78
Rot. Bonds5

About N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide

N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide (PubChem CID 119653759) has the molecular formula C17H27N7O and a molecular weight of 345.45 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-N-methyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
PubChem CID119653759
Molecular FormulaC17H27N7O
Molecular Weight345.45 g/mol
Exact Mass345.23
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-N-methyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
SMILESCN(CC(C)(C)CN)C(=O)C1CCN(c2ccc3nncn3n2)CC1
InChIInChI=1S/C17H27N7O/c1-17(2,10-18)11-22(3)16(25)13-6-8-23(9-7-13)15-5-4-14-20-19-12-24(14)21-15/h4-5,12-13H,6-11,18H2,1-3H3
InChIKeyOHHZATJKXPMVSE-UHFFFAOYSA-N
XLogP0.78
TPSA92.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-N-[(2-methylphenyl)methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 35440107
N-ethyl-N-(2-hydroxyethyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 78856198
2,2-dimethyl-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]propanamide
CID 163348995
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 112827867
N-ethyl-N-(thiophen-2-ylmethyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 38005375
N-[(4-chlorophenyl)methyl]-N-pentyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 78851941
N-(6-methylheptan-2-yl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 46577267
N-(2-amino-2-phenylethyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide;hydrochloride
CID 119528063
tert-butyl N-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methyl]carbamate
CID 95929355
N-(4-methylphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 35439068
N-(4-phenylbutan-2-yl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 42652793
(2R)-3-methyl-2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]butanoic acid
CID 119369237

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide (CID 119653759) is N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide is CN(CC(C)(C)CN)C(=O)C1CCN(c2ccc3nncn3n2)CC1.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?
The InChIKey is OHHZATJKXPMVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O/c1-17(2,10-18)11-22(3)16(25)13-6-8-23(9-7-13)15-5-4-14-20-19-12-24(14)21-15/h4-5,12-13H,6-11,18H2,1-3H3.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?
N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide has a molecular weight of 345.45 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide is sourced from PubChem (CID 119653759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).