3-[4-amino-3-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]-7-oxo-6H-pyrazolo[4,5-d]pyridazin-1-yl]piperidine-1-carbaldehyde

C26H26N6O3 — CID 145120074

About 3-[4-amino-3-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]-7-oxo-6H-pyrazolo[4,5-d]pyridazin-1-yl]piperidine-1-carbaldehyde

3-[4-amino-3-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]-7-oxo-6H-pyrazolo[4,5-d]pyridazin-1-yl]piperidine-1-carbaldehyde (PubChem CID 145120074) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is 3-[4-amino-3-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]-7-oxo-6H-pyrazolo[4,5-d]pyridazin-1-yl]piperidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 3-[4-amino-3-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]-7-oxo-6H-pyrazolo[4,5-d]pyridazin-1-yl]piperidine-1-carbaldehyde
• PubChem CID: 145120074
• Molecular Formula: C26H26N6O3
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.21
• IUPAC Name: 3-[4-amino-3-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]-7-oxo-6H-pyrazolo[4,5-d]pyridazin-1-yl]piperidine-1-carbaldehyde
• SMILES: Nc1n[nH]c(=O)c2c1c(-c1ccc(OC3Cc4ccccc4C3)cc1)nn2C1CCCN(C=O)C1
• InChI: InChI=1S/C26H26N6O3/c27-25-22-23(30-32(24(22)26(34)29-28-25)19-6-3-11-31(14-19)15-33)16-7-9-20(10-8-16)35-21-12-17-4-1-2-5-18(17)13-21/h1-2,4-5,7-10,15,19,21H,3,6,11-14H2,(H2,27,28)(H,29,34)
• InChIKey: WDGHALBIALGZJW-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 119.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]-7-oxo-6H-pyrazolo[4,5-d]pyridazin-1-yl]piperidine-1-carbaldehyde?

The IUPAC name of 3-[4-amino-3-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]-7-oxo-6H-pyrazolo[4,5-d]pyridazin-1-yl]piperidine-1-carbaldehyde (CID 145120074) is 3-[4-amino-3-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]-7-oxo-6H-pyrazolo[4,5-d]pyridazin-1-yl]piperidine-1-carbaldehyde.

What is the SMILES notation for 3-[4-amino-3-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]-7-oxo-6H-pyrazolo[4,5-d]pyridazin-1-yl]piperidine-1-carbaldehyde?

The canonical SMILES for 3-[4-amino-3-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]-7-oxo-6H-pyrazolo[4,5-d]pyridazin-1-yl]piperidine-1-carbaldehyde is Nc1n[nH]c(=O)c2c1c(-c1ccc(OC3Cc4ccccc4C3)cc1)nn2C1CCCN(C=O)C1.

What is the InChIKey of 3-[4-amino-3-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]-7-oxo-6H-pyrazolo[4,5-d]pyridazin-1-yl]piperidine-1-carbaldehyde?

The InChIKey is WDGHALBIALGZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3/c27-25-22-23(30-32(24(22)26(34)29-28-25)19-6-3-11-31(14-19)15-33)16-7-9-20(10-8-16)35-21-12-17-4-1-2-5-18(17)13-21/h1-2,4-5,7-10,15,19,21H,3,6,11-14H2,(H2,27,28)(H,29,34).

What are the key properties of 3-[4-amino-3-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]-7-oxo-6H-pyrazolo[4,5-d]pyridazin-1-yl]piperidine-1-carbaldehyde?

3-[4-amino-3-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]-7-oxo-6H-pyrazolo[4,5-d]pyridazin-1-yl]piperidine-1-carbaldehyde has a molecular weight of 470.53 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-3-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]-7-oxo-6H-pyrazolo[4,5-d]pyridazin-1-yl]piperidine-1-carbaldehyde is sourced from PubChem (CID 145120074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).