ethyl 1-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate

C23H33N7O4 — CID 20957484

IUPACethyl 1-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCc2nnc3ccc(NCCCN4CCCC4=O)nn23)CC1
InChIInChI=1S/C23H33N7O4/c1-2-34-23(33)17-10-15-29(16-11-17)22(32)9-8-20-26-25-19-7-6-18(27-30(19)20)24-12-4-14-28-13-3-5-21(28)31/h6-7,17H,2-5,8-16H2,1H3,(H,24,27)
InChIKeyDKFDNZLHASTTOJ-UHFFFAOYSA-N
MW471.56 g/mol
LogP1.28
Rot. Bonds10

About ethyl 1-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate

ethyl 1-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate (PubChem CID 20957484) has the molecular formula C23H33N7O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is ethyl 1-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate
PubChem CID20957484
Molecular FormulaC23H33N7O4
Molecular Weight471.56 g/mol
Exact Mass471.26
IUPAC Nameethyl 1-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCc2nnc3ccc(NCCCN4CCCC4=O)nn23)CC1
InChIInChI=1S/C23H33N7O4/c1-2-34-23(33)17-10-15-29(16-11-17)22(32)9-8-20-26-25-19-7-6-18(27-30(19)20)24-12-4-14-28-13-3-5-21(28)31/h6-7,17H,2-5,8-16H2,1H3,(H,24,27)
InChIKeyDKFDNZLHASTTOJ-UHFFFAOYSA-N
XLogP1.28
TPSA122.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 ethyl 1-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate (CID 20957484) is ethyl 1-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CCc2nnc3ccc(NCCCN4CCCC4=O)nn23)CC1.
What is the InChIKey of ethyl 1-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate?
The InChIKey is DKFDNZLHASTTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O4/c1-2-34-23(33)17-10-15-29(16-11-17)22(32)9-8-20-26-25-19-7-6-18(27-30(19)20)24-12-4-14-28-13-3-5-21(28)31/h6-7,17H,2-5,8-16H2,1H3,(H,24,27).
What are the key properties of ethyl 1-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate?
ethyl 1-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate has a molecular weight of 471.56 g/mol, XLogP of 1.28, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 20957484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).