5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid

C20H21N5O4 — CID 58638187

IUPAC5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid
SMILESCC#CCn1c(N2CCCCC2)nc2cnn(Cc3ccc(C(=O)O)o3)c(=O)c21
InChIInChI=1S/C20H21N5O4/c1-2-3-11-24-17-15(22-20(24)23-9-5-4-6-10-23)12-21-25(18(17)26)13-14-7-8-16(29-14)19(27)28/h7-8,12H,4-6,9-11,13H2,1H3,(H,27,28)
InChIKeyLDPJGEYLODNSDB-UHFFFAOYSA-N
MW395.42 g/mol
LogP1.95
Rot. Bonds5

About 5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid

5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid (PubChem CID 58638187) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is 5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid
PubChem CID58638187
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid
SMILESCC#CCn1c(N2CCCCC2)nc2cnn(Cc3ccc(C(=O)O)o3)c(=O)c21
InChIInChI=1S/C20H21N5O4/c1-2-3-11-24-17-15(22-20(24)23-9-5-4-6-10-23)12-21-25(18(17)26)13-14-7-8-16(29-14)19(27)28/h7-8,12H,4-6,9-11,13H2,1H3,(H,27,28)
InChIKeyLDPJGEYLODNSDB-UHFFFAOYSA-N
XLogP1.95
TPSA106.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid
CID 58638474
methyl 6-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]pyridine-3-carboxylate
CID 58638320
5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one
CID 59424079
3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(1-methylbenzotriazol-5-yl)methyl]imidazo[4,5-d]pyridazin-4-one
CID 21098090
2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile
CID 57472752
5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one
CID 57472816
3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(4-fluoronaphthalen-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one
CID 21098096
2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(1,3-thiazol-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one
CID 21054533
4-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]-2-methylisoquinolin-1-one
CID 21054380
3-but-2-ynyl-5-(2-oxo-2-pyridin-2-ylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)
CID 158160776
3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-4-oxo-2-piperidin-1-ylimidazo[4,5-c]pyridine-6-carboxamide
CID 58638278
methyl 5-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]furan-2-carboxylate
CID 68860125

Frequently Asked Questions

What is the IUPAC name of 5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid (CID 58638187) is 5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid is CC#CCn1c(N2CCCCC2)nc2cnn(Cc3ccc(C(=O)O)o3)c(=O)c21.
What is the InChIKey of 5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid?
The InChIKey is LDPJGEYLODNSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-2-3-11-24-17-15(22-20(24)23-9-5-4-6-10-23)12-21-25(18(17)26)13-14-7-8-16(29-14)19(27)28/h7-8,12H,4-6,9-11,13H2,1H3,(H,27,28).
What are the key properties of 5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid?
5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid has a molecular weight of 395.42 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 58638187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).