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

C29H28Cl2N4O5 — CID 71626834

IUPAC3-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIInChI=1S/C29H28Cl2N4O5/c30-21-16-26(22(31)15-18(21)5-8-27(36)33-12-10-28(37)38)40-25-9-11-32-17-20(25)29(39)35-14-13-34(19-6-7-19)23-3-1-2-4-24(23)35/h1-4,9,11,15-17,19H,5-8,10,12-14H2,(H,33,36)(H,37,38)
InChIKeySFKDOFIRXNPMLB-UHFFFAOYSA-N
MW583.47 g/mol
LogP5.33
Rot. Bonds10

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

3-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoylamino]propanoic acid (PubChem CID 71626834) has the molecular formula C29H28Cl2N4O5 and a molecular weight of 583.47 g/mol. Its IUPAC name is 3-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoylamino]propanoic acid
PubChem CID71626834
Molecular FormulaC29H28Cl2N4O5
Molecular Weight583.47 g/mol
Exact Mass582.14
IUPAC Name3-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIInChI=1S/C29H28Cl2N4O5/c30-21-16-26(22(31)15-18(21)5-8-27(36)33-12-10-28(37)38)40-25-9-11-32-17-20(25)29(39)35-14-13-34(19-6-7-19)23-3-1-2-4-24(23)35/h1-4,9,11,15-17,19H,5-8,10,12-14H2,(H,33,36)(H,37,38)
InChIKeySFKDOFIRXNPMLB-UHFFFAOYSA-N
XLogP5.33
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.47
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoylamino]propanoic acid?
The IUPAC name of 3-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoylamino]propanoic acid (CID 71626834) is 3-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoylamino]propanoic acid.
What is the SMILES notation for 3-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoylamino]propanoic acid?
The canonical SMILES for 3-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoylamino]propanoic acid is O=C(O)CCNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl.
What is the InChIKey of 3-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoylamino]propanoic acid?
The InChIKey is SFKDOFIRXNPMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2N4O5/c30-21-16-26(22(31)15-18(21)5-8-27(36)33-12-10-28(37)38)40-25-9-11-32-17-20(25)29(39)35-14-13-34(19-6-7-19)23-3-1-2-4-24(23)35/h1-4,9,11,15-17,19H,5-8,10,12-14H2,(H,33,36)(H,37,38).
What are the key properties of 3-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoylamino]propanoic acid?
3-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoylamino]propanoic acid has a molecular weight of 583.47 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoylamino]propanoic acid is sourced from PubChem (CID 71626834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).