[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxylate

C23H26N6O3 — CID 56569335

IUPAC[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(c2ccc3nncn3n2)CC1)NC1CCCc2ccccc21
InChIInChI=1S/C23H26N6O3/c30-22(25-19-7-3-5-16-4-1-2-6-18(16)19)14-32-23(31)17-10-12-28(13-11-17)21-9-8-20-26-24-15-29(20)27-21/h1-2,4,6,8-9,15,17,19H,3,5,7,10-14H2,(H,25,30)
InChIKeyQMIBJDIMCUZGLB-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.08
Rot. Bonds5

About [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxylate

[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxylate (PubChem CID 56569335) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxylate
PubChem CID56569335
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(c2ccc3nncn3n2)CC1)NC1CCCc2ccccc21
InChIInChI=1S/C23H26N6O3/c30-22(25-19-7-3-5-16-4-1-2-6-18(16)19)14-32-23(31)17-10-12-28(13-11-17)21-9-8-20-26-24-15-29(20)27-21/h1-2,4,6,8-9,15,17,19H,3,5,7,10-14H2,(H,25,30)
InChIKeyQMIBJDIMCUZGLB-UHFFFAOYSA-N
XLogP2.08
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 42951483
N-(2,3-dihydro-1H-inden-1-yl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 134060258
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] adamantane-2-carboxylate
CID 8519116
cis-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8019669
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 46793360
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-cyclopentylacetate
CID 23848552
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-oxopentanoate
CID 8613358
2-phenoxy-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide
CID 121022857
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(cyclohexanecarbonylamino)acetate
CID 2547241
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-hydroxybenzoate
CID 2365675
2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfonyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 56506585
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871206

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxylate?
The IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxylate (CID 56569335) is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxylate?
The canonical SMILES for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxylate is O=C(COC(=O)C1CCN(c2ccc3nncn3n2)CC1)NC1CCCc2ccccc21.
What is the InChIKey of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxylate?
The InChIKey is QMIBJDIMCUZGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3/c30-22(25-19-7-3-5-16-4-1-2-6-18(16)19)14-32-23(31)17-10-12-28(13-11-17)21-9-8-20-26-24-15-29(20)27-21/h1-2,4,6,8-9,15,17,19H,3,5,7,10-14H2,(H,25,30).
What are the key properties of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxylate?
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxylate has a molecular weight of 434.50 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxylate is sourced from PubChem (CID 56569335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).