1-[3-[[3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]pyrrolidin-2-one

C21H31N7O2 — CID 20957466

IUPAC1-[3-[[3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]pyrrolidin-2-one
SMILESCC1CCN(C(=O)CCc2nnc3ccc(NCCCN4CCCC4=O)nn23)CC1
InChIInChI=1S/C21H31N7O2/c1-16-9-14-27(15-10-16)21(30)8-7-19-24-23-18-6-5-17(25-28(18)19)22-11-3-13-26-12-2-4-20(26)29/h5-6,16H,2-4,7-15H2,1H3,(H,22,25)
InChIKeyNMMXYZDCDQTKDK-UHFFFAOYSA-N
MW413.53 g/mol
LogP1.74
Rot. Bonds8

About 1-[3-[[3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 20957466) has the molecular formula C21H31N7O2 and a molecular weight of 413.53 g/mol. Its IUPAC name is 1-[3-[[3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]pyrrolidin-2-one
PubChem CID20957466
Molecular FormulaC21H31N7O2
Molecular Weight413.53 g/mol
Exact Mass413.25
IUPAC Name1-[3-[[3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]pyrrolidin-2-one
SMILESCC1CCN(C(=O)CCc2nnc3ccc(NCCCN4CCCC4=O)nn23)CC1
InChIInChI=1S/C21H31N7O2/c1-16-9-14-27(15-10-16)21(30)8-7-19-24-23-18-6-5-17(25-28(18)19)22-11-3-13-26-12-2-4-20(26)29/h5-6,16H,2-4,7-15H2,1H3,(H,22,25)
InChIKeyNMMXYZDCDQTKDK-UHFFFAOYSA-N
XLogP1.74
TPSA95.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]pyrrolidin-2-one (CID 20957466) is 1-[3-[[3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]pyrrolidin-2-one is CC1CCN(C(=O)CCc2nnc3ccc(NCCCN4CCCC4=O)nn23)CC1.
What is the InChIKey of 1-[3-[[3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is NMMXYZDCDQTKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O2/c1-16-9-14-27(15-10-16)21(30)8-7-19-24-23-18-6-5-17(25-28(18)19)22-11-3-13-26-12-2-4-20(26)29/h5-6,16H,2-4,7-15H2,1H3,(H,22,25).
What are the key properties of 1-[3-[[3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 413.53 g/mol, XLogP of 1.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 20957466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).