2-(3-aminopiperidin-1-yl)-3-(cyclohexen-1-ylmethyl)-5-(isoquinolin-1-ylmethyl)imidazo[4,5-d]pyridazin-4-one

C27H31N7O — CID 21054441

IUPAC2-(3-aminopiperidin-1-yl)-3-(cyclohexen-1-ylmethyl)-5-(isoquinolin-1-ylmethyl)imidazo[4,5-d]pyridazin-4-one
SMILESNC1CCCN(c2nc3cnn(Cc4nccc5ccccc45)c(=O)c3n2CC2=CCCCC2)C1
InChIInChI=1S/C27H31N7O/c28-21-10-6-14-32(17-21)27-31-23-15-30-34(18-24-22-11-5-4-9-20(22)12-13-29-24)26(35)25(23)33(27)16-19-7-2-1-3-8-19/h4-5,7,9,11-13,15,21H,1-3,6,8,10,14,16-18,28H2
InChIKeyBQPDOHDZVZBIFX-UHFFFAOYSA-N
MW469.59 g/mol
LogP3.62
Rot. Bonds5

About 2-(3-aminopiperidin-1-yl)-3-(cyclohexen-1-ylmethyl)-5-(isoquinolin-1-ylmethyl)imidazo[4,5-d]pyridazin-4-one

2-(3-aminopiperidin-1-yl)-3-(cyclohexen-1-ylmethyl)-5-(isoquinolin-1-ylmethyl)imidazo[4,5-d]pyridazin-4-one (PubChem CID 21054441) has the molecular formula C27H31N7O and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-(3-aminopiperidin-1-yl)-3-(cyclohexen-1-ylmethyl)-5-(isoquinolin-1-ylmethyl)imidazo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name2-(3-aminopiperidin-1-yl)-3-(cyclohexen-1-ylmethyl)-5-(isoquinolin-1-ylmethyl)imidazo[4,5-d]pyridazin-4-one
PubChem CID21054441
Molecular FormulaC27H31N7O
Molecular Weight469.59 g/mol
Exact Mass469.26
IUPAC Name2-(3-aminopiperidin-1-yl)-3-(cyclohexen-1-ylmethyl)-5-(isoquinolin-1-ylmethyl)imidazo[4,5-d]pyridazin-4-one
SMILESNC1CCCN(c2nc3cnn(Cc4nccc5ccccc45)c(=O)c3n2CC2=CCCCC2)C1
InChIInChI=1S/C27H31N7O/c28-21-10-6-14-32(17-21)27-31-23-15-30-34(18-24-22-11-5-4-9-20(22)12-13-29-24)26(35)25(23)33(27)16-19-7-2-1-3-8-19/h4-5,7,9,11-13,15,21H,1-3,6,8,10,14,16-18,28H2
InChIKeyBQPDOHDZVZBIFX-UHFFFAOYSA-N
XLogP3.62
TPSA94.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-[(2-methylnaphthalen-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one
CID 67560532
2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-(isoquinolin-3-ylmethyl)imidazo[4,5-d]pyridazin-4-one
CID 67561592
2-[(3R)-3-aminopiperidin-1-yl]-3-butyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one
CID 123280947
2-(3-aminopiperidin-1-yl)-3-(3-methylbut-2-enyl)-5-(quinazolin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one
CID 21054449
8-(3-aminopiperidin-1-yl)-7-(cyclohexen-1-ylmethyl)-1,3-dimethylpurine-2,6-dione
CID 57499262
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
2-[2-(3-aminopiperidin-1-yl)-3-(cyclopenten-1-ylmethyl)-5-[(3-methylisoquinolin-1-yl)methyl]-4,7-dioxoimidazo[4,5-d]pyridazin-6-yl]acetonitrile
CID 59747852
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-aminopiperidin-1-yl)-3-but-2-ynyl-5-(2-phenylethyl)imidazo[4,5-d]pyridazin-4-one
CID 21054526
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(1-oxido-4-oxoquinoxalin-4-ium-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one
CID 21088917
2-(3-aminopiperidin-1-yl)-5-[(4,4-dimethyl-1,3-benzothiazin-2-yl)methyl]-3-ethylimidazo[4,5-d]pyridazin-4-one
CID 70992623
2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-[(2,3,8-trimethylquinoxalin-6-yl)methyl]imidazo[4,5-d]pyridazin-4-one
CID 67561422

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopiperidin-1-yl)-3-(cyclohexen-1-ylmethyl)-5-(isoquinolin-1-ylmethyl)imidazo[4,5-d]pyridazin-4-one?
The IUPAC name of 2-(3-aminopiperidin-1-yl)-3-(cyclohexen-1-ylmethyl)-5-(isoquinolin-1-ylmethyl)imidazo[4,5-d]pyridazin-4-one (CID 21054441) is 2-(3-aminopiperidin-1-yl)-3-(cyclohexen-1-ylmethyl)-5-(isoquinolin-1-ylmethyl)imidazo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 2-(3-aminopiperidin-1-yl)-3-(cyclohexen-1-ylmethyl)-5-(isoquinolin-1-ylmethyl)imidazo[4,5-d]pyridazin-4-one?
The canonical SMILES for 2-(3-aminopiperidin-1-yl)-3-(cyclohexen-1-ylmethyl)-5-(isoquinolin-1-ylmethyl)imidazo[4,5-d]pyridazin-4-one is NC1CCCN(c2nc3cnn(Cc4nccc5ccccc45)c(=O)c3n2CC2=CCCCC2)C1.
What is the InChIKey of 2-(3-aminopiperidin-1-yl)-3-(cyclohexen-1-ylmethyl)-5-(isoquinolin-1-ylmethyl)imidazo[4,5-d]pyridazin-4-one?
The InChIKey is BQPDOHDZVZBIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O/c28-21-10-6-14-32(17-21)27-31-23-15-30-34(18-24-22-11-5-4-9-20(22)12-13-29-24)26(35)25(23)33(27)16-19-7-2-1-3-8-19/h4-5,7,9,11-13,15,21H,1-3,6,8,10,14,16-18,28H2.
What are the key properties of 2-(3-aminopiperidin-1-yl)-3-(cyclohexen-1-ylmethyl)-5-(isoquinolin-1-ylmethyl)imidazo[4,5-d]pyridazin-4-one?
2-(3-aminopiperidin-1-yl)-3-(cyclohexen-1-ylmethyl)-5-(isoquinolin-1-ylmethyl)imidazo[4,5-d]pyridazin-4-one has a molecular weight of 469.59 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopiperidin-1-yl)-3-(cyclohexen-1-ylmethyl)-5-(isoquinolin-1-ylmethyl)imidazo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 21054441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).