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

C25H26N6O — CID 10432611

IUPAC2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(naphthalen-1-ylmethyl)imidazo[4,5-d]pyridazin-4-one
SMILESCC#CCn1c(N2CCCC(N)C2)nc2cnn(Cc3cccc4ccccc34)c(=O)c21
InChIInChI=1S/C25H26N6O/c1-2-3-14-30-23-22(28-25(30)29-13-7-11-20(26)17-29)15-27-31(24(23)32)16-19-10-6-9-18-8-4-5-12-21(18)19/h4-6,8-10,12,15,20H,7,11,13-14,16-17,26H2,1H3
InChIKeyDFITYIQEMIOJGR-UHFFFAOYSA-N
MW426.52 g/mol
LogP2.75
Rot. Bonds4

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

2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(naphthalen-1-ylmethyl)imidazo[4,5-d]pyridazin-4-one (PubChem CID 10432611) has the molecular formula C25H26N6O and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(naphthalen-1-ylmethyl)imidazo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(naphthalen-1-ylmethyl)imidazo[4,5-d]pyridazin-4-one
PubChem CID10432611
Molecular FormulaC25H26N6O
Molecular Weight426.52 g/mol
Exact Mass426.22
IUPAC Name2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(naphthalen-1-ylmethyl)imidazo[4,5-d]pyridazin-4-one
SMILESCC#CCn1c(N2CCCC(N)C2)nc2cnn(Cc3cccc4ccccc34)c(=O)c21
InChIInChI=1S/C25H26N6O/c1-2-3-14-30-23-22(28-25(30)29-13-7-11-20(26)17-29)15-27-31(24(23)32)16-19-10-6-9-18-8-4-5-12-21(18)19/h4-6,8-10,12,15,20H,7,11,13-14,16-17,26H2,1H3
InChIKeyDFITYIQEMIOJGR-UHFFFAOYSA-N
XLogP2.75
TPSA81.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(naphthalen-1-ylmethyl)imidazo[4,5-d]pyridazin-4-one?
The IUPAC name of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(naphthalen-1-ylmethyl)imidazo[4,5-d]pyridazin-4-one (CID 10432611) is 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(naphthalen-1-ylmethyl)imidazo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(naphthalen-1-ylmethyl)imidazo[4,5-d]pyridazin-4-one?
The canonical SMILES for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(naphthalen-1-ylmethyl)imidazo[4,5-d]pyridazin-4-one is CC#CCn1c(N2CCCC(N)C2)nc2cnn(Cc3cccc4ccccc34)c(=O)c21.
What is the InChIKey of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(naphthalen-1-ylmethyl)imidazo[4,5-d]pyridazin-4-one?
The InChIKey is DFITYIQEMIOJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O/c1-2-3-14-30-23-22(28-25(30)29-13-7-11-20(26)17-29)15-27-31(24(23)32)16-19-10-6-9-18-8-4-5-12-21(18)19/h4-6,8-10,12,15,20H,7,11,13-14,16-17,26H2,1H3.
What are the key properties of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(naphthalen-1-ylmethyl)imidazo[4,5-d]pyridazin-4-one?
2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(naphthalen-1-ylmethyl)imidazo[4,5-d]pyridazin-4-one has a molecular weight of 426.52 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(naphthalen-1-ylmethyl)imidazo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 10432611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).