ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridazin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate

C21H28N4O4 — CID 91037857

About ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridazin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate

ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridazin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 91037857) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridazin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridazin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
• PubChem CID: 91037857
• Molecular Formula: C21H28N4O4
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.21
• IUPAC Name: ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridazin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
• SMILES: CCOC(=O)C1=C(COCCN)N=C2CC(C)(C)CC(=O)C2C1c1cccnn1
• InChI: InChI=1S/C21H28N4O4/c1-4-29-20(27)19-15(12-28-9-7-22)24-14-10-21(2,3)11-16(26)17(14)18(19)13-6-5-8-23-25-13/h5-6,8,17-18H,4,7,9-12,22H2,1-3H3
• InChIKey: CFACVPRMQYCYAA-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 116.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridazin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate?

The IUPAC name of ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridazin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate (CID 91037857) is ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridazin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate.

What is the SMILES notation for ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridazin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate?

The canonical SMILES for ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridazin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1=C(COCCN)N=C2CC(C)(C)CC(=O)C2C1c1cccnn1.

What is the InChIKey of ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridazin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate?

The InChIKey is CFACVPRMQYCYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-4-29-20(27)19-15(12-28-9-7-22)24-14-10-21(2,3)11-16(26)17(14)18(19)13-6-5-8-23-25-13/h5-6,8,17-18H,4,7,9-12,22H2,1-3H3.

What are the key properties of ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridazin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate?

ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridazin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridazin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 91037857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).