methyl 3-methyl-2-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]butanoate

C21H31N7O4 — CID 20957511

IUPACmethyl 3-methyl-2-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]butanoate
SMILESCOC(=O)C(NC(=O)CCc1nnc2ccc(NCCCN3CCCC3=O)nn12)C(C)C
InChIInChI=1S/C21H31N7O4/c1-14(2)20(21(31)32-3)23-18(29)10-9-17-25-24-16-8-7-15(26-28(16)17)22-11-5-13-27-12-4-6-19(27)30/h7-8,14,20H,4-6,9-13H2,1-3H3,(H,22,26)(H,23,29)
InChIKeyYBTVTZFJRPXTNU-UHFFFAOYSA-N
MW445.52 g/mol
LogP0.80
Rot. Bonds11

About methyl 3-methyl-2-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]butanoate

methyl 3-methyl-2-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]butanoate (PubChem CID 20957511) has the molecular formula C21H31N7O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is methyl 3-methyl-2-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]butanoate
PubChem CID20957511
Molecular FormulaC21H31N7O4
Molecular Weight445.52 g/mol
Exact Mass445.24
IUPAC Namemethyl 3-methyl-2-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]butanoate
SMILESCOC(=O)C(NC(=O)CCc1nnc2ccc(NCCCN3CCCC3=O)nn12)C(C)C
InChIInChI=1S/C21H31N7O4/c1-14(2)20(21(31)32-3)23-18(29)10-9-17-25-24-16-8-7-15(26-28(16)17)22-11-5-13-27-12-4-6-19(27)30/h7-8,14,20H,4-6,9-13H2,1-3H3,(H,22,26)(H,23,29)
InChIKeyYBTVTZFJRPXTNU-UHFFFAOYSA-N
XLogP0.80
TPSA130.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 3-methyl-2-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]butanoate with MolForge

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Related Compounds

ethyl 2-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]propanoate
CID 20957506
3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(3-propan-2-yloxypropyl)propanamide
CID 20957504
N-(3,5-dimethoxyphenyl)-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
CID 20957483
methyl 2-[3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]-3-methylbutanoate
CID 20957321
1-[3-[[3-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]pyrrolidin-2-one
CID 20957487
2-fluoro-N-[2-[6-[3-(2-oxopiperidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 43957575
4-tert-butyl-N-[3-methyl-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]butan-2-yl]benzamide
CID 112763209
5-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carboxylic acid
CID 86696364
N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-3-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide
CID 124855148
2-[3-(2-oxopyrrolidin-1-yl)propylamino]quinoline-4-carboxamide
CID 117089388
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2-oxopiperidin-1-yl)butanamide
CID 131949482
N-[2-[6-(butylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 7207669

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]butanoate?
The IUPAC name of methyl 3-methyl-2-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]butanoate (CID 20957511) is methyl 3-methyl-2-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]butanoate is COC(=O)C(NC(=O)CCc1nnc2ccc(NCCCN3CCCC3=O)nn12)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]butanoate?
The InChIKey is YBTVTZFJRPXTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O4/c1-14(2)20(21(31)32-3)23-18(29)10-9-17-25-24-16-8-7-15(26-28(16)17)22-11-5-13-27-12-4-6-19(27)30/h7-8,14,20H,4-6,9-13H2,1-3H3,(H,22,26)(H,23,29).
What are the key properties of methyl 3-methyl-2-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]butanoate?
methyl 3-methyl-2-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]butanoate has a molecular weight of 445.52 g/mol, XLogP of 0.80, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]butanoate is sourced from PubChem (CID 20957511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).