ethyl 2-[3-[6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-1-benzofuran-3-yl]propanoylamino]acetate

C32H31ClN4O6 — CID 90327533

IUPACethyl 2-[3-[6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-1-benzofuran-3-yl]propanoylamino]acetate
SMILESCCOC(=O)CNC(=O)CCc1coc2cc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIInChI=1S/C32H31ClN4O6/c1-2-41-31(39)18-35-30(38)10-7-20-19-42-28-16-24(33)29(15-22(20)28)43-27-11-12-34-17-23(27)32(40)37-14-13-36(21-8-9-21)25-5-3-4-6-26(25)37/h3-6,11-12,15-17,19,21H,2,7-10,13-14,18H2,1H3,(H,35,38)
InChIKeyTXNMICNSUCYSEA-UHFFFAOYSA-N
MW603.08 g/mol
LogP5.51
Rot. Bonds10

About ethyl 2-[3-[6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-1-benzofuran-3-yl]propanoylamino]acetate

ethyl 2-[3-[6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-1-benzofuran-3-yl]propanoylamino]acetate (PubChem CID 90327533) has the molecular formula C32H31ClN4O6 and a molecular weight of 603.08 g/mol. Its IUPAC name is ethyl 2-[3-[6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-1-benzofuran-3-yl]propanoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-1-benzofuran-3-yl]propanoylamino]acetate
PubChem CID90327533
Molecular FormulaC32H31ClN4O6
Molecular Weight603.08 g/mol
Exact Mass602.19
IUPAC Nameethyl 2-[3-[6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-1-benzofuran-3-yl]propanoylamino]acetate
SMILESCCOC(=O)CNC(=O)CCc1coc2cc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIInChI=1S/C32H31ClN4O6/c1-2-41-31(39)18-35-30(38)10-7-20-19-42-28-16-24(33)29(15-22(20)28)43-27-11-12-34-17-23(27)32(40)37-14-13-36(21-8-9-21)25-5-3-4-6-26(25)37/h3-6,11-12,15-17,19,21H,2,7-10,13-14,18H2,1H3,(H,35,38)
InChIKeyTXNMICNSUCYSEA-UHFFFAOYSA-N
XLogP5.51
TPSA114.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.08
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[3-[6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-1-benzofuran-3-yl]propanoylamino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-1-benzofuran-3-yl]propanoylamino]acetate?
The IUPAC name of ethyl 2-[3-[6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-1-benzofuran-3-yl]propanoylamino]acetate (CID 90327533) is ethyl 2-[3-[6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-1-benzofuran-3-yl]propanoylamino]acetate.
What is the SMILES notation for ethyl 2-[3-[6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-1-benzofuran-3-yl]propanoylamino]acetate?
The canonical SMILES for ethyl 2-[3-[6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-1-benzofuran-3-yl]propanoylamino]acetate is CCOC(=O)CNC(=O)CCc1coc2cc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12.
What is the InChIKey of ethyl 2-[3-[6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-1-benzofuran-3-yl]propanoylamino]acetate?
The InChIKey is TXNMICNSUCYSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN4O6/c1-2-41-31(39)18-35-30(38)10-7-20-19-42-28-16-24(33)29(15-22(20)28)43-27-11-12-34-17-23(27)32(40)37-14-13-36(21-8-9-21)25-5-3-4-6-26(25)37/h3-6,11-12,15-17,19,21H,2,7-10,13-14,18H2,1H3,(H,35,38).
What are the key properties of ethyl 2-[3-[6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-1-benzofuran-3-yl]propanoylamino]acetate?
ethyl 2-[3-[6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-1-benzofuran-3-yl]propanoylamino]acetate has a molecular weight of 603.08 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-1-benzofuran-3-yl]propanoylamino]acetate is sourced from PubChem (CID 90327533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).