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

C27H24Cl2N4O5 — CID 53312194

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

methyl 2-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]acetate (PubChem CID 53312194) has the molecular formula C27H24Cl2N4O5 and a molecular weight of 555.42 g/mol. Its IUPAC name is methyl 2-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]acetate
• PubChem CID: 53312194
• Molecular Formula: C27H24Cl2N4O5
• Molecular Weight: 555.42 g/mol
• Exact Mass: 554.11
• IUPAC Name: methyl 2-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]acetate
• SMILES: COC(=O)CNC(=O)c1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
• InChI: InChI=1S/C27H24Cl2N4O5/c1-37-25(34)15-31-26(35)17-12-20(29)24(13-19(17)28)38-23-8-9-30-14-18(23)27(36)33-11-10-32(16-6-7-16)21-4-2-3-5-22(21)33/h2-5,8-9,12-14,16H,6-7,10-11,15H2,1H3,(H,31,35)
• InChIKey: HASZKNNBDBGJQG-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.42
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
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]amino]acetate?

The IUPAC name of methyl 2-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]acetate (CID 53312194) is methyl 2-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]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]amino]acetate?

The canonical SMILES for methyl 2-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]acetate is COC(=O)CNC(=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]amino]acetate?

The InChIKey is HASZKNNBDBGJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N4O5/c1-37-25(34)15-31-26(35)17-12-20(29)24(13-19(17)28)38-23-8-9-30-14-18(23)27(36)33-11-10-32(16-6-7-16)21-4-2-3-5-22(21)33/h2-5,8-9,12-14,16H,6-7,10-11,15H2,1H3,(H,31,35).

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

methyl 2-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]acetate has a molecular weight of 555.42 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 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]amino]acetate is sourced from PubChem (CID 53312194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).