2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one

C25H27N7O — CID 10321088

IUPAC2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one
SMILESCC#CCn1c(N2CCCC(N)C2)nc2cnn(Cc3nc(C)cc4ccccc34)c(=O)c21
InChIInChI=1S/C25H27N7O/c1-3-4-12-31-23-21(29-25(31)30-11-7-9-19(26)15-30)14-27-32(24(23)33)16-22-20-10-6-5-8-18(20)13-17(2)28-22/h5-6,8,10,13-14,19H,7,9,11-12,15-16,26H2,1-2H3
InChIKeyIZISCGFIOLCUSQ-UHFFFAOYSA-N
MW441.54 g/mol
LogP2.45
Rot. Bonds4

About 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one

2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one (PubChem CID 10321088) has the molecular formula C25H27N7O and a molecular weight of 441.54 g/mol. Its IUPAC name is 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one
PubChem CID10321088
Molecular FormulaC25H27N7O
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC Name2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one
SMILESCC#CCn1c(N2CCCC(N)C2)nc2cnn(Cc3nc(C)cc4ccccc34)c(=O)c21
InChIInChI=1S/C25H27N7O/c1-3-4-12-31-23-21(29-25(31)30-11-7-9-19(26)15-30)14-27-32(24(23)33)16-22-20-10-6-5-8-18(20)13-17(2)28-22/h5-6,8,10,13-14,19H,7,9,11-12,15-16,26H2,1-2H3
InChIKeyIZISCGFIOLCUSQ-UHFFFAOYSA-N
XLogP2.45
TPSA94.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one?
The IUPAC name of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one (CID 10321088) is 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one?
The canonical SMILES for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one is CC#CCn1c(N2CCCC(N)C2)nc2cnn(Cc3nc(C)cc4ccccc34)c(=O)c21.
What is the InChIKey of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one?
The InChIKey is IZISCGFIOLCUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O/c1-3-4-12-31-23-21(29-25(31)30-11-7-9-19(26)15-30)14-27-32(24(23)33)16-22-20-10-6-5-8-18(20)13-17(2)28-22/h5-6,8,10,13-14,19H,7,9,11-12,15-16,26H2,1-2H3.
What are the key properties of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one?
2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one has a molecular weight of 441.54 g/mol, XLogP of 2.45, 4 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-but-2-ynyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 10321088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).