1'-[(2S)-4-phenylbutan-2-yl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one

C22H27N3O — CID 96579158

IUPAC1'-[(2S)-4-phenylbutan-2-yl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one
SMILESC[C@@H](CCc1ccccc1)N1CCC2(CC1)Nc1ccccc1NC2=O
InChIInChI=1S/C22H27N3O/c1-17(11-12-18-7-3-2-4-8-18)25-15-13-22(14-16-25)21(26)23-19-9-5-6-10-20(19)24-22/h2-10,17,24H,11-16H2,1H3,(H,23,26)/t17-/m0/s1
InChIKeyXSCGFJYGFKKPLN-KRWDZBQOSA-N
MW349.48 g/mol
LogP3.91
Rot. Bonds4

About 1'-[(2S)-4-phenylbutan-2-yl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one

1'-[(2S)-4-phenylbutan-2-yl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one (PubChem CID 96579158) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is 1'-[(2S)-4-phenylbutan-2-yl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1'-[(2S)-4-phenylbutan-2-yl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one
PubChem CID96579158
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name1'-[(2S)-4-phenylbutan-2-yl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one
SMILESC[C@@H](CCc1ccccc1)N1CCC2(CC1)Nc1ccccc1NC2=O
InChIInChI=1S/C22H27N3O/c1-17(11-12-18-7-3-2-4-8-18)25-15-13-22(14-16-25)21(26)23-19-9-5-6-10-20(19)24-22/h2-10,17,24H,11-16H2,1H3,(H,23,26)/t17-/m0/s1
InChIKeyXSCGFJYGFKKPLN-KRWDZBQOSA-N
XLogP3.91
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1'-[(2S)-4-phenylbutan-2-yl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one?
The IUPAC name of 1'-[(2S)-4-phenylbutan-2-yl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one (CID 96579158) is 1'-[(2S)-4-phenylbutan-2-yl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one.
What is the SMILES notation for 1'-[(2S)-4-phenylbutan-2-yl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one?
The canonical SMILES for 1'-[(2S)-4-phenylbutan-2-yl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one is C[C@@H](CCc1ccccc1)N1CCC2(CC1)Nc1ccccc1NC2=O.
What is the InChIKey of 1'-[(2S)-4-phenylbutan-2-yl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one?
The InChIKey is XSCGFJYGFKKPLN-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27N3O/c1-17(11-12-18-7-3-2-4-8-18)25-15-13-22(14-16-25)21(26)23-19-9-5-6-10-20(19)24-22/h2-10,17,24H,11-16H2,1H3,(H,23,26)/t17-/m0/s1.
What are the key properties of 1'-[(2S)-4-phenylbutan-2-yl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one?
1'-[(2S)-4-phenylbutan-2-yl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one has a molecular weight of 349.48 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(2S)-4-phenylbutan-2-yl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one is sourced from PubChem (CID 96579158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).