(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3-oxo-7-oxaspiro[3.5]non-1-en-1-yl)amino]propanoic acid

C26H22Cl2N2O4 — CID 87722212

IUPAC(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3-oxo-7-oxaspiro[3.5]non-1-en-1-yl)amino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC1=CC(=O)C12CCOCC2
InChIInChI=1S/C26H22Cl2N2O4/c27-17-2-1-3-18(28)24(17)20-7-5-16-12-15(4-6-19(16)29-20)13-21(25(32)33)30-22-14-23(31)26(22)8-10-34-11-9-26/h1-7,12,14,21,30H,8-11,13H2,(H,32,33)/t21-/m0/s1
InChIKeyPVDAHUMJDHAPAI-NRFANRHFSA-N
MW497.38 g/mol
LogP5.06
Rot. Bonds6

About (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3-oxo-7-oxaspiro[3.5]non-1-en-1-yl)amino]propanoic acid

(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3-oxo-7-oxaspiro[3.5]non-1-en-1-yl)amino]propanoic acid (PubChem CID 87722212) has the molecular formula C26H22Cl2N2O4 and a molecular weight of 497.38 g/mol. Its IUPAC name is (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3-oxo-7-oxaspiro[3.5]non-1-en-1-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3-oxo-7-oxaspiro[3.5]non-1-en-1-yl)amino]propanoic acid
PubChem CID87722212
Molecular FormulaC26H22Cl2N2O4
Molecular Weight497.38 g/mol
Exact Mass496.10
IUPAC Name(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3-oxo-7-oxaspiro[3.5]non-1-en-1-yl)amino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC1=CC(=O)C12CCOCC2
InChIInChI=1S/C26H22Cl2N2O4/c27-17-2-1-3-18(28)24(17)20-7-5-16-12-15(4-6-19(16)29-20)13-21(25(32)33)30-22-14-23(31)26(22)8-10-34-11-9-26/h1-7,12,14,21,30H,8-11,13H2,(H,32,33)/t21-/m0/s1
InChIKeyPVDAHUMJDHAPAI-NRFANRHFSA-N
XLogP5.06
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.38
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3-oxo-7-oxaspiro[3.5]non-1-en-1-yl)amino]propanoic acid?
The IUPAC name of (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3-oxo-7-oxaspiro[3.5]non-1-en-1-yl)amino]propanoic acid (CID 87722212) is (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3-oxo-7-oxaspiro[3.5]non-1-en-1-yl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3-oxo-7-oxaspiro[3.5]non-1-en-1-yl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3-oxo-7-oxaspiro[3.5]non-1-en-1-yl)amino]propanoic acid is O=C(O)[C@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC1=CC(=O)C12CCOCC2.
What is the InChIKey of (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3-oxo-7-oxaspiro[3.5]non-1-en-1-yl)amino]propanoic acid?
The InChIKey is PVDAHUMJDHAPAI-NRFANRHFSA-N. The full InChI is InChI=1S/C26H22Cl2N2O4/c27-17-2-1-3-18(28)24(17)20-7-5-16-12-15(4-6-19(16)29-20)13-21(25(32)33)30-22-14-23(31)26(22)8-10-34-11-9-26/h1-7,12,14,21,30H,8-11,13H2,(H,32,33)/t21-/m0/s1.
What are the key properties of (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3-oxo-7-oxaspiro[3.5]non-1-en-1-yl)amino]propanoic acid?
(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3-oxo-7-oxaspiro[3.5]non-1-en-1-yl)amino]propanoic acid has a molecular weight of 497.38 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3-oxo-7-oxaspiro[3.5]non-1-en-1-yl)amino]propanoic acid is sourced from PubChem (CID 87722212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).