2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile

C28H26N6O — CID 58638478

IUPAC2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile
SMILESCC#CCn1c(N2CCCCC2)nc2c(-c3ccccc3)nn(Cc3ccccc3C#N)c(=O)c21
InChIInChI=1S/C28H26N6O/c1-2-3-18-33-26-25(30-28(33)32-16-10-5-11-17-32)24(21-12-6-4-7-13-21)31-34(27(26)35)20-23-15-9-8-14-22(23)19-29/h4,6-9,12-15H,5,10-11,16-18,20H2,1H3
InChIKeyMECMGRRTDIUDHD-UHFFFAOYSA-N
MW462.56 g/mol
LogP4.19
Rot. Bonds5

About 2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile

2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile (PubChem CID 58638478) has the molecular formula C28H26N6O and a molecular weight of 462.56 g/mol. Its IUPAC name is 2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile
PubChem CID58638478
Molecular FormulaC28H26N6O
Molecular Weight462.56 g/mol
Exact Mass462.22
IUPAC Name2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile
SMILESCC#CCn1c(N2CCCCC2)nc2c(-c3ccccc3)nn(Cc3ccccc3C#N)c(=O)c21
InChIInChI=1S/C28H26N6O/c1-2-3-18-33-26-25(30-28(33)32-16-10-5-11-17-32)24(21-12-6-4-7-13-21)31-34(27(26)35)20-23-15-9-8-14-22(23)19-29/h4,6-9,12-15H,5,10-11,16-18,20H2,1H3
InChIKeyMECMGRRTDIUDHD-UHFFFAOYSA-N
XLogP4.19
TPSA79.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-4-oxo-2-piperidin-1-ylimidazo[4,5-c]pyridine-6-carboxamide
CID 58638278
7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile
CID 11441315
2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzonitrile
CID 58638396
tert-butyl N-[(3R)-1-[3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate
CID 69201539
2-[(9-oxo-11-piperidin-1-yl-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-yl)methyl]benzonitrile
CID 135247950
2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxoimidazo[2,1-b]purin-5-yl]methyl]benzonitrile
CID 122172856
3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid
CID 58638474
7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile
CID 58638482
2-[(4-oxo-2-piperidin-1-yl-6-propanoylthieno[3,2-d]pyrimidin-3-yl)methyl]benzonitrile
CID 135247928
5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid
CID 58638187
2-[[2-(3-aminopiperidin-1-yl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-3-yl]methyl]benzonitrile
CID 21054401
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-6-methyl-5-(naphthalen-1-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione
CID 11442459

Frequently Asked Questions

What is the IUPAC name of 2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile?
The IUPAC name of 2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile (CID 58638478) is 2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile is CC#CCn1c(N2CCCCC2)nc2c(-c3ccccc3)nn(Cc3ccccc3C#N)c(=O)c21.
What is the InChIKey of 2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile?
The InChIKey is MECMGRRTDIUDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O/c1-2-3-18-33-26-25(30-28(33)32-16-10-5-11-17-32)24(21-12-6-4-7-13-21)31-34(27(26)35)20-23-15-9-8-14-22(23)19-29/h4,6-9,12-15H,5,10-11,16-18,20H2,1H3.
What are the key properties of 2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile?
2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile has a molecular weight of 462.56 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile is sourced from PubChem (CID 58638478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).