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

C29H28Cl2N4O5 — CID 53312280

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

ethyl 3-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]propanoate (PubChem CID 53312280) has the molecular formula C29H28Cl2N4O5 and a molecular weight of 583.47 g/mol. Its IUPAC name is ethyl 3-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]propanoate
• PubChem CID: 53312280
• Molecular Formula: C29H28Cl2N4O5
• Molecular Weight: 583.47 g/mol
• Exact Mass: 582.14
• IUPAC Name: ethyl 3-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)c1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
• InChI: InChI=1S/C29H28Cl2N4O5/c1-2-39-27(36)10-12-33-28(37)19-15-22(31)26(16-21(19)30)40-25-9-11-32-17-20(25)29(38)35-14-13-34(18-7-8-18)23-5-3-4-6-24(23)35/h3-6,9,11,15-18H,2,7-8,10,12-14H2,1H3,(H,33,37)
• InChIKey: KHYMTEZILHVOBR-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.47
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]propanoate (CID 53312280) is ethyl 3-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]propanoate is CCOC(=O)CCNC(=O)c1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl.

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

The InChIKey is KHYMTEZILHVOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2N4O5/c1-2-39-27(36)10-12-33-28(37)19-15-22(31)26(16-21(19)30)40-25-9-11-32-17-20(25)29(38)35-14-13-34(18-7-8-18)23-5-3-4-6-24(23)35/h3-6,9,11,15-18H,2,7-8,10,12-14H2,1H3,(H,33,37).

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

ethyl 3-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]propanoate has a molecular weight of 583.47 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]propanoate is sourced from PubChem (CID 53312280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).