ethyl 2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoylamino]acetate

C30H30Cl2N4O5 — CID 71626905

About ethyl 2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoylamino]acetate

ethyl 2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoylamino]acetate (PubChem CID 71626905) has the molecular formula C30H30Cl2N4O5 and a molecular weight of 597.50 g/mol. Its IUPAC name is ethyl 2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoylamino]acetate
• PubChem CID: 71626905
• Molecular Formula: C30H30Cl2N4O5
• Molecular Weight: 597.50 g/mol
• Exact Mass: 596.16
• IUPAC Name: ethyl 2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoylamino]acetate
• SMILES: CCOC(=O)CNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
• InChI: InChI=1S/C30H30Cl2N4O5/c1-2-40-29(38)18-34-28(37)10-7-19-15-23(32)27(16-22(19)31)41-26-11-12-33-17-21(26)30(39)36-14-13-35(20-8-9-20)24-5-3-4-6-25(24)36/h3-6,11-12,15-17,20H,2,7-10,13-14,18H2,1H3,(H,34,37)
• InChIKey: FJUDTUNRZFLVMO-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.50
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoylamino]acetate (CID 71626905) is ethyl 2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoylamino]acetate.

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

The canonical SMILES for ethyl 2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoylamino]acetate is CCOC(=O)CNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl.

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

The InChIKey is FJUDTUNRZFLVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N4O5/c1-2-40-29(38)18-34-28(37)10-7-19-15-23(32)27(16-22(19)31)41-26-11-12-33-17-21(26)30(39)36-14-13-35(20-8-9-20)24-5-3-4-6-25(24)36/h3-6,11-12,15-17,20H,2,7-10,13-14,18H2,1H3,(H,34,37).

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

ethyl 2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoylamino]acetate has a molecular weight of 597.50 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoylamino]acetate is sourced from PubChem (CID 71626905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).