(2S)-2-cyano-2-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-N-(2-phenylethyl)acetamide

C26H29N5O — CID 7390748

IUPAC(2S)-2-cyano-2-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-N-(2-phenylethyl)acetamide
SMILESC[C@@H]1C[C@@H](C)CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCc2ccccc2)C1
InChIInChI=1S/C26H29N5O/c1-18-14-19(2)17-31(16-18)25-24(29-22-10-6-7-11-23(22)30-25)21(15-27)26(32)28-13-12-20-8-4-3-5-9-20/h3-11,18-19,21H,12-14,16-17H2,1-2H3,(H,28,32)/t18-,19-,21-/m1/s1
InChIKeyQUYTVBSVFLQOHU-SFHLNBCPSA-N
MW427.55 g/mol
LogP4.08
Rot. Bonds6

About (2S)-2-cyano-2-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-N-(2-phenylethyl)acetamide

(2S)-2-cyano-2-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-N-(2-phenylethyl)acetamide (PubChem CID 7390748) has the molecular formula C26H29N5O and a molecular weight of 427.55 g/mol. Its IUPAC name is (2S)-2-cyano-2-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name(2S)-2-cyano-2-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-N-(2-phenylethyl)acetamide
PubChem CID7390748
Molecular FormulaC26H29N5O
Molecular Weight427.55 g/mol
Exact Mass427.24
IUPAC Name(2S)-2-cyano-2-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-N-(2-phenylethyl)acetamide
SMILESC[C@@H]1C[C@@H](C)CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCc2ccccc2)C1
InChIInChI=1S/C26H29N5O/c1-18-14-19(2)17-31(16-18)25-24(29-22-10-6-7-11-23(22)30-25)21(15-27)26(32)28-13-12-20-8-4-3-5-9-20/h3-11,18-19,21H,12-14,16-17H2,1-2H3,(H,28,32)/t18-,19-,21-/m1/s1
InChIKeyQUYTVBSVFLQOHU-SFHLNBCPSA-N
XLogP4.08
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(2R)-2-cyano-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 98342578
2-cyano-2-[3-(3,5-dimethylpiperidin-1-yl)quinoxalin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 4636860
(2S)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetamide
CID 51445673
(2S)-N-benzyl-2-cyano-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-yl]acetamide
CID 7377779
(2S)-N-benzyl-2-cyano-2-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-yl]acetamide
CID 7381848
(2S)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 40838076
propan-2-yl (2S)-2-cyano-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetate
CID 6583085
2-ethylbutyl (2R)-2-cyano-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetate
CID 7489085
2-ethylbutyl (2S)-2-cyano-2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetate
CID 27792383
(2R)-N-benzyl-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetamide
CID 7367749
(2S)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyano-N-hexylacetamide
CID 40808095
2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4145652

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-2-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-N-(2-phenylethyl)acetamide?
The IUPAC name of (2S)-2-cyano-2-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-N-(2-phenylethyl)acetamide (CID 7390748) is (2S)-2-cyano-2-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for (2S)-2-cyano-2-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for (2S)-2-cyano-2-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-N-(2-phenylethyl)acetamide is C[C@@H]1C[C@@H](C)CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCc2ccccc2)C1.
What is the InChIKey of (2S)-2-cyano-2-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-N-(2-phenylethyl)acetamide?
The InChIKey is QUYTVBSVFLQOHU-SFHLNBCPSA-N. The full InChI is InChI=1S/C26H29N5O/c1-18-14-19(2)17-31(16-18)25-24(29-22-10-6-7-11-23(22)30-25)21(15-27)26(32)28-13-12-20-8-4-3-5-9-20/h3-11,18-19,21H,12-14,16-17H2,1-2H3,(H,28,32)/t18-,19-,21-/m1/s1.
What are the key properties of (2S)-2-cyano-2-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-N-(2-phenylethyl)acetamide?
(2S)-2-cyano-2-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 427.55 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-2-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 7390748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).