methyl 2-[[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]benzoyl]amino]acetate

C31H27N5O4 — CID 70053668

About methyl 2-[[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]benzoyl]amino]acetate

methyl 2-[[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]benzoyl]amino]acetate (PubChem CID 70053668) has the molecular formula C31H27N5O4 and a molecular weight of 533.59 g/mol. Its IUPAC name is methyl 2-[[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]benzoyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]benzoyl]amino]acetate
• PubChem CID: 70053668
• Molecular Formula: C31H27N5O4
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.21
• IUPAC Name: methyl 2-[[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]benzoyl]amino]acetate
• SMILES: CCn1nc(-c2cccc(-c3cccc(C(=O)NCC(=O)OC)c3)c2)cc(Nc2cccc3ncccc23)c1=O
• InChI: InChI=1S/C31H27N5O4/c1-3-36-31(39)28(34-26-14-6-13-25-24(26)12-7-15-32-25)18-27(35-36)22-10-4-8-20(16-22)21-9-5-11-23(17-21)30(38)33-19-29(37)40-2/h4-18,34H,3,19H2,1-2H3,(H,33,38)
• InChIKey: BUUVPEIFIMIIPR-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]benzoyl]amino]acetate?

The IUPAC name of methyl 2-[[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]benzoyl]amino]acetate (CID 70053668) is methyl 2-[[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]benzoyl]amino]acetate.

What is the SMILES notation for methyl 2-[[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]benzoyl]amino]acetate?

The canonical SMILES for methyl 2-[[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]benzoyl]amino]acetate is CCn1nc(-c2cccc(-c3cccc(C(=O)NCC(=O)OC)c3)c2)cc(Nc2cccc3ncccc23)c1=O.

What is the InChIKey of methyl 2-[[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]benzoyl]amino]acetate?

The InChIKey is BUUVPEIFIMIIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O4/c1-3-36-31(39)28(34-26-14-6-13-25-24(26)12-7-15-32-25)18-27(35-36)22-10-4-8-20(16-22)21-9-5-11-23(17-21)30(38)33-19-29(37)40-2/h4-18,34H,3,19H2,1-2H3,(H,33,38).

What are the key properties of methyl 2-[[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]benzoyl]amino]acetate?

methyl 2-[[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]benzoyl]amino]acetate has a molecular weight of 533.59 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-[3-[1-ethyl-6-oxo-5-(quinolin-5-ylamino)pyridazin-3-yl]phenyl]benzoyl]amino]acetate is sourced from PubChem (CID 70053668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).