methyl 2-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]-methylamino]acetate

C28H26Cl2N4O5 — CID 53312196

About methyl 2-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]-methylamino]acetate

methyl 2-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]-methylamino]acetate (PubChem CID 53312196) has the molecular formula C28H26Cl2N4O5 and a molecular weight of 569.45 g/mol. Its IUPAC name is methyl 2-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]-methylamino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]-methylamino]acetate
• PubChem CID: 53312196
• Molecular Formula: C28H26Cl2N4O5
• Molecular Weight: 569.45 g/mol
• Exact Mass: 568.13
• IUPAC Name: methyl 2-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]-methylamino]acetate
• SMILES: COC(=O)CN(C)C(=O)c1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
• InChI: InChI=1S/C28H26Cl2N4O5/c1-32(16-26(35)38-2)27(36)18-13-21(30)25(14-20(18)29)39-24-9-10-31-15-19(24)28(37)34-12-11-33(17-7-8-17)22-5-3-4-6-23(22)34/h3-6,9-10,13-15,17H,7-8,11-12,16H2,1-2H3
• InChIKey: AJFRJGQLFFFXFE-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 92.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.45
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]-methylamino]acetate?

The IUPAC name of methyl 2-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]-methylamino]acetate (CID 53312196) is methyl 2-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]-methylamino]acetate.

What is the SMILES notation for methyl 2-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]-methylamino]acetate?

The canonical SMILES for methyl 2-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]-methylamino]acetate is COC(=O)CN(C)C(=O)c1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl.

What is the InChIKey of methyl 2-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]-methylamino]acetate?

The InChIKey is AJFRJGQLFFFXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N4O5/c1-32(16-26(35)38-2)27(36)18-13-21(30)25(14-20(18)29)39-24-9-10-31-15-19(24)28(37)34-12-11-33(17-7-8-17)22-5-3-4-6-23(22)34/h3-6,9-10,13-15,17H,7-8,11-12,16H2,1-2H3.

What are the key properties of methyl 2-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]-methylamino]acetate?

methyl 2-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]-methylamino]acetate has a molecular weight of 569.45 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]-methylamino]acetate is sourced from PubChem (CID 53312196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).