8-[(3S,5S)-3-methyl-5-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]piperidin-1-yl]quinoxaline-5-carbonitrile

C21H25N5O — CID 160969535

IUPAC8-[(3S,5S)-3-methyl-5-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]piperidin-1-yl]quinoxaline-5-carbonitrile
SMILESC[C@H]1C[C@@H](CC(=O)[C@@H]2CCCN2)CN(c2ccc(C#N)c3nccnc23)C1
InChIInChI=1S/C21H25N5O/c1-14-9-15(10-19(27)17-3-2-6-23-17)13-26(12-14)18-5-4-16(11-22)20-21(18)25-8-7-24-20/h4-5,7-8,14-15,17,23H,2-3,6,9-10,12-13H2,1H3/t14-,15-,17-/m0/s1
InChIKeySYBNTLSKMQMRES-ZOBUZTSGSA-N
MW363.47 g/mol
LogP2.68
Rot. Bonds4

About 8-[(3S,5S)-3-methyl-5-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]piperidin-1-yl]quinoxaline-5-carbonitrile

8-[(3S,5S)-3-methyl-5-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]piperidin-1-yl]quinoxaline-5-carbonitrile (PubChem CID 160969535) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 8-[(3S,5S)-3-methyl-5-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]piperidin-1-yl]quinoxaline-5-carbonitrile.

Molecular Properties

Compound Name8-[(3S,5S)-3-methyl-5-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]piperidin-1-yl]quinoxaline-5-carbonitrile
PubChem CID160969535
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name8-[(3S,5S)-3-methyl-5-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]piperidin-1-yl]quinoxaline-5-carbonitrile
SMILESC[C@H]1C[C@@H](CC(=O)[C@@H]2CCCN2)CN(c2ccc(C#N)c3nccnc23)C1
InChIInChI=1S/C21H25N5O/c1-14-9-15(10-19(27)17-3-2-6-23-17)13-26(12-14)18-5-4-16(11-22)20-21(18)25-8-7-24-20/h4-5,7-8,14-15,17,23H,2-3,6,9-10,12-13H2,1H3/t14-,15-,17-/m0/s1
InChIKeySYBNTLSKMQMRES-ZOBUZTSGSA-N
XLogP2.68
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-[(3S,5S)-3-methyl-5-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]piperidin-1-yl]quinoxaline-5-carbonitrile with MolForge

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Related Compounds

2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]-1-[(2S)-pyrrolidin-2-yl]ethanone
CID 159921824
8-[(3S,5S)-3-[3-(1,4-dimethylpiperidin-4-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile
CID 161437203
N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]cyclopentanecarboxamide
CID 166764754
[1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]azanium
CID 163910018
N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(1,1-dioxothietan-3-yl)acetamide
CID 146329452
2-[[(3R,5R)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-methylamino]acetamide
CID 169078031
2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetamide
CID 129241344
1-(8-cyanoquinoxalin-5-yl)-5-methyl-N-(1-methylpiperidin-3-yl)piperidine-3-carboxamide
CID 129241249
tert-butyl 2-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-N-methylcarbamate;8-[(3R,5S)-3-ethyl-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;iodomethane;dihydrochloride
CID 162062936
N-[1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(4-fluoropiperidin-4-yl)acetamide
CID 146316841
(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-fluoropyrrolidine-3-carboxylic acid
CID 162471317
N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetamide
CID 129241478

Frequently Asked Questions

What is the IUPAC name of 8-[(3S,5S)-3-methyl-5-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]piperidin-1-yl]quinoxaline-5-carbonitrile?
The IUPAC name of 8-[(3S,5S)-3-methyl-5-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]piperidin-1-yl]quinoxaline-5-carbonitrile (CID 160969535) is 8-[(3S,5S)-3-methyl-5-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]piperidin-1-yl]quinoxaline-5-carbonitrile.
What is the SMILES notation for 8-[(3S,5S)-3-methyl-5-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]piperidin-1-yl]quinoxaline-5-carbonitrile?
The canonical SMILES for 8-[(3S,5S)-3-methyl-5-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]piperidin-1-yl]quinoxaline-5-carbonitrile is C[C@H]1C[C@@H](CC(=O)[C@@H]2CCCN2)CN(c2ccc(C#N)c3nccnc23)C1.
What is the InChIKey of 8-[(3S,5S)-3-methyl-5-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]piperidin-1-yl]quinoxaline-5-carbonitrile?
The InChIKey is SYBNTLSKMQMRES-ZOBUZTSGSA-N. The full InChI is InChI=1S/C21H25N5O/c1-14-9-15(10-19(27)17-3-2-6-23-17)13-26(12-14)18-5-4-16(11-22)20-21(18)25-8-7-24-20/h4-5,7-8,14-15,17,23H,2-3,6,9-10,12-13H2,1H3/t14-,15-,17-/m0/s1.
What are the key properties of 8-[(3S,5S)-3-methyl-5-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]piperidin-1-yl]quinoxaline-5-carbonitrile?
8-[(3S,5S)-3-methyl-5-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]piperidin-1-yl]quinoxaline-5-carbonitrile has a molecular weight of 363.47 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3S,5S)-3-methyl-5-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]piperidin-1-yl]quinoxaline-5-carbonitrile is sourced from PubChem (CID 160969535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).