[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate

C23H21N3O6 — CID 2103722

About [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate

[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate (PubChem CID 2103722) has the molecular formula C23H21N3O6 and a molecular weight of 435.44 g/mol. Its IUPAC name is [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate
• PubChem CID: 2103722
• Molecular Formula: C23H21N3O6
• Molecular Weight: 435.44 g/mol
• Exact Mass: 435.14
• IUPAC Name: [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate
• SMILES: C[C@@H](OC(=O)c1ccc(=O)n(Cc2ccccc2)n1)C(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H21N3O6/c1-15(22(28)24-17-7-9-19-20(13-17)31-12-11-30-19)32-23(29)18-8-10-21(27)26(25-18)14-16-5-3-2-4-6-16/h2-10,13,15H,11-12,14H2,1H3,(H,24,28)/t15-/m1/s1
• InChIKey: MNVBGVMIVWBQNT-OAHLLOKOSA-N
• XLogP: 2.25
• TPSA: 108.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.44
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate?

The IUPAC name of [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate (CID 2103722) is [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate.

What is the SMILES notation for [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate?

The canonical SMILES for [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate is C[C@@H](OC(=O)c1ccc(=O)n(Cc2ccccc2)n1)C(=O)Nc1ccc2c(c1)OCCO2.

What is the InChIKey of [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate?

The InChIKey is MNVBGVMIVWBQNT-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H21N3O6/c1-15(22(28)24-17-7-9-19-20(13-17)31-12-11-30-19)32-23(29)18-8-10-21(27)26(25-18)14-16-5-3-2-4-6-16/h2-10,13,15H,11-12,14H2,1H3,(H,24,28)/t15-/m1/s1.

What are the key properties of [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate?

[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate has a molecular weight of 435.44 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 2103722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).