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

C22H23N5O3 — CID 58638474

IUPAC3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid
SMILESCC#CCn1c(N2CCCCC2)nc2cnn(Cc3cccc(C(=O)O)c3)c(=O)c21
InChIInChI=1S/C22H23N5O3/c1-2-3-12-26-19-18(24-22(26)25-10-5-4-6-11-25)14-23-27(20(19)28)15-16-8-7-9-17(13-16)21(29)30/h7-9,13-14H,4-6,10-12,15H2,1H3,(H,29,30)
InChIKeyCDPTWKFVTYWZTC-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.35
Rot. Bonds5

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

3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid (PubChem CID 58638474) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid
PubChem CID58638474
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid
SMILESCC#CCn1c(N2CCCCC2)nc2cnn(Cc3cccc(C(=O)O)c3)c(=O)c21
InChIInChI=1S/C22H23N5O3/c1-2-3-12-26-19-18(24-22(26)25-10-5-4-6-11-25)14-23-27(20(19)28)15-16-8-7-9-17(13-16)21(29)30/h7-9,13-14H,4-6,10-12,15H2,1H3,(H,29,30)
InChIKeyCDPTWKFVTYWZTC-UHFFFAOYSA-N
XLogP2.35
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid
CID 58638187
methyl 6-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]pyridine-3-carboxylate
CID 58638320
2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(2-phenylethyl)imidazo[4,5-d]pyridazin-4-one
CID 21054526
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
5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one
CID 59424079
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-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
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-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

Frequently Asked Questions

What is the IUPAC name of 3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid?
The IUPAC name of 3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid (CID 58638474) is 3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid is CC#CCn1c(N2CCCCC2)nc2cnn(Cc3cccc(C(=O)O)c3)c(=O)c21.
What is the InChIKey of 3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid?
The InChIKey is CDPTWKFVTYWZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-2-3-12-26-19-18(24-22(26)25-10-5-4-6-11-25)14-23-27(20(19)28)15-16-8-7-9-17(13-16)21(29)30/h7-9,13-14H,4-6,10-12,15H2,1H3,(H,29,30).
What are the key properties of 3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid?
3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid has a molecular weight of 405.46 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid is sourced from PubChem (CID 58638474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).