(3S)-3-(2-phenylethyl)-1-quinoxalin-2-ylpiperidine-3-carboxylic acid

C22H23N3O2 — CID 95550938

IUPAC(3S)-3-(2-phenylethyl)-1-quinoxalin-2-ylpiperidine-3-carboxylic acid
SMILESO=C(O)[C@@]1(CCc2ccccc2)CCCN(c2cnc3ccccc3n2)C1
InChIInChI=1S/C22H23N3O2/c26-21(27)22(13-11-17-7-2-1-3-8-17)12-6-14-25(16-22)20-15-23-18-9-4-5-10-19(18)24-20/h1-5,7-10,15H,6,11-14,16H2,(H,26,27)/t22-/m1/s1
InChIKeyPWOKENGTZDWGGR-JOCHJYFZSA-N
MW361.45 g/mol
LogP3.93
Rot. Bonds5

About (3S)-3-(2-phenylethyl)-1-quinoxalin-2-ylpiperidine-3-carboxylic acid

(3S)-3-(2-phenylethyl)-1-quinoxalin-2-ylpiperidine-3-carboxylic acid (PubChem CID 95550938) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is (3S)-3-(2-phenylethyl)-1-quinoxalin-2-ylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(2-phenylethyl)-1-quinoxalin-2-ylpiperidine-3-carboxylic acid
PubChem CID95550938
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name(3S)-3-(2-phenylethyl)-1-quinoxalin-2-ylpiperidine-3-carboxylic acid
SMILESO=C(O)[C@@]1(CCc2ccccc2)CCCN(c2cnc3ccccc3n2)C1
InChIInChI=1S/C22H23N3O2/c26-21(27)22(13-11-17-7-2-1-3-8-17)12-6-14-25(16-22)20-15-23-18-9-4-5-10-19(18)24-20/h1-5,7-10,15H,6,11-14,16H2,(H,26,27)/t22-/m1/s1
InChIKeyPWOKENGTZDWGGR-JOCHJYFZSA-N
XLogP3.93
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-phenylethyl)-1-quinoxalin-2-ylpiperidine-3-carboxylic acid?
The IUPAC name of (3S)-3-(2-phenylethyl)-1-quinoxalin-2-ylpiperidine-3-carboxylic acid (CID 95550938) is (3S)-3-(2-phenylethyl)-1-quinoxalin-2-ylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-(2-phenylethyl)-1-quinoxalin-2-ylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-(2-phenylethyl)-1-quinoxalin-2-ylpiperidine-3-carboxylic acid is O=C(O)[C@@]1(CCc2ccccc2)CCCN(c2cnc3ccccc3n2)C1.
What is the InChIKey of (3S)-3-(2-phenylethyl)-1-quinoxalin-2-ylpiperidine-3-carboxylic acid?
The InChIKey is PWOKENGTZDWGGR-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H23N3O2/c26-21(27)22(13-11-17-7-2-1-3-8-17)12-6-14-25(16-22)20-15-23-18-9-4-5-10-19(18)24-20/h1-5,7-10,15H,6,11-14,16H2,(H,26,27)/t22-/m1/s1.
What are the key properties of (3S)-3-(2-phenylethyl)-1-quinoxalin-2-ylpiperidine-3-carboxylic acid?
(3S)-3-(2-phenylethyl)-1-quinoxalin-2-ylpiperidine-3-carboxylic acid has a molecular weight of 361.45 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-phenylethyl)-1-quinoxalin-2-ylpiperidine-3-carboxylic acid is sourced from PubChem (CID 95550938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).