2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-(2-methoxyethyl)-5-(1,5-naphthyridin-2-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione

C26H30N8O3 — CID 23582602

About 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-(2-methoxyethyl)-5-(1,5-naphthyridin-2-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione

2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-(2-methoxyethyl)-5-(1,5-naphthyridin-2-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione (PubChem CID 23582602) has the molecular formula C26H30N8O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-(2-methoxyethyl)-5-(1,5-naphthyridin-2-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione.

Molecular Properties

• Compound Name: 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-(2-methoxyethyl)-5-(1,5-naphthyridin-2-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione
• PubChem CID: 23582602
• Molecular Formula: C26H30N8O3
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.24
• IUPAC Name: 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-(2-methoxyethyl)-5-(1,5-naphthyridin-2-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione
• SMILES: CC#CCn1c(N2CCCC(N)C2)nc2c(=O)n(CCOC)n(Cc3ccc4ncccc4n3)c(=O)c21
• InChI: InChI=1S/C26H30N8O3/c1-3-4-13-32-23-22(30-26(32)31-12-6-7-18(27)16-31)24(35)33(14-15-37-2)34(25(23)36)17-19-9-10-20-21(29-19)8-5-11-28-20/h5,8-11,18H,6-7,12-17,27H2,1-2H3
• InChIKey: FIXMZMDKANDKHZ-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 126.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-(2-methoxyethyl)-5-(1,5-naphthyridin-2-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione?

The IUPAC name of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-(2-methoxyethyl)-5-(1,5-naphthyridin-2-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione (CID 23582602) is 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-(2-methoxyethyl)-5-(1,5-naphthyridin-2-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione.

What is the SMILES notation for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-(2-methoxyethyl)-5-(1,5-naphthyridin-2-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione?

The canonical SMILES for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-(2-methoxyethyl)-5-(1,5-naphthyridin-2-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione is CC#CCn1c(N2CCCC(N)C2)nc2c(=O)n(CCOC)n(Cc3ccc4ncccc4n3)c(=O)c21.

What is the InChIKey of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-(2-methoxyethyl)-5-(1,5-naphthyridin-2-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione?

The InChIKey is FIXMZMDKANDKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O3/c1-3-4-13-32-23-22(30-26(32)31-12-6-7-18(27)16-31)24(35)33(14-15-37-2)34(25(23)36)17-19-9-10-20-21(29-19)8-5-11-28-20/h5,8-11,18H,6-7,12-17,27H2,1-2H3.

What are the key properties of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-(2-methoxyethyl)-5-(1,5-naphthyridin-2-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione?

2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-(2-methoxyethyl)-5-(1,5-naphthyridin-2-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione has a molecular weight of 502.58 g/mol, XLogP of 0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-(2-methoxyethyl)-5-(1,5-naphthyridin-2-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione is sourced from PubChem (CID 23582602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).