2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-pyridinyl]oxy]phenyl]propanoyl-methylamino]acetic acid

C29H28Cl2N4O5 — CID 59294551

IUPAC2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-pyridinyl]oxy]phenyl]propanoyl-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)CCc1cc(Cl)c(Oc2ncccc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIInChI=1S/C29H28Cl2N4O5/c1-33(17-27(37)38)26(36)11-8-18-15-22(31)25(16-21(18)30)40-28-20(5-4-12-32-28)29(39)35-14-13-34(19-9-10-19)23-6-2-3-7-24(23)35/h2-7,12,15-16,19H,8-11,13-14,17H2,1H3,(H,37,38)
InChIKeyBSYKROASOFDEOE-UHFFFAOYSA-N
MW583.47 g/mol
LogP5.29
Rot. Bonds9

About 2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-pyridinyl]oxy]phenyl]propanoyl-methylamino]acetic acid

2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-pyridinyl]oxy]phenyl]propanoyl-methylamino]acetic acid (PubChem CID 59294551) has the molecular formula C29H28Cl2N4O5 and a molecular weight of 583.47 g/mol. Its IUPAC name is 2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-pyridinyl]oxy]phenyl]propanoyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-pyridinyl]oxy]phenyl]propanoyl-methylamino]acetic acid
PubChem CID59294551
Molecular FormulaC29H28Cl2N4O5
Molecular Weight583.47 g/mol
Exact Mass582.14
IUPAC Name2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-pyridinyl]oxy]phenyl]propanoyl-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)CCc1cc(Cl)c(Oc2ncccc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIInChI=1S/C29H28Cl2N4O5/c1-33(17-27(37)38)26(36)11-8-18-15-22(31)25(16-21(18)30)40-28-20(5-4-12-32-28)29(39)35-14-13-34(19-9-10-19)23-6-2-3-7-24(23)35/h2-7,12,15-16,19H,8-11,13-14,17H2,1H3,(H,37,38)
InChIKeyBSYKROASOFDEOE-UHFFFAOYSA-N
XLogP5.29
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.47
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-pyridinyl]oxy]phenyl]propanoyl-methylamino]acetic acid?
The IUPAC name of 2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-pyridinyl]oxy]phenyl]propanoyl-methylamino]acetic acid (CID 59294551) is 2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-pyridinyl]oxy]phenyl]propanoyl-methylamino]acetic acid.
What is the SMILES notation for 2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-pyridinyl]oxy]phenyl]propanoyl-methylamino]acetic acid?
The canonical SMILES for 2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-pyridinyl]oxy]phenyl]propanoyl-methylamino]acetic acid is CN(CC(=O)O)C(=O)CCc1cc(Cl)c(Oc2ncccc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl.
What is the InChIKey of 2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-pyridinyl]oxy]phenyl]propanoyl-methylamino]acetic acid?
The InChIKey is BSYKROASOFDEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2N4O5/c1-33(17-27(37)38)26(36)11-8-18-15-22(31)25(16-21(18)30)40-28-20(5-4-12-32-28)29(39)35-14-13-34(19-9-10-19)23-6-2-3-7-24(23)35/h2-7,12,15-16,19H,8-11,13-14,17H2,1H3,(H,37,38).
What are the key properties of 2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-pyridinyl]oxy]phenyl]propanoyl-methylamino]acetic acid?
2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-pyridinyl]oxy]phenyl]propanoyl-methylamino]acetic acid has a molecular weight of 583.47 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-pyridinyl]oxy]phenyl]propanoyl-methylamino]acetic acid is sourced from PubChem (CID 59294551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).