(2R)-2-cyano-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

C27H31N5O2 — CID 98342578

IUPAC(2R)-2-cyano-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C27H31N5O2/c1-18-14-19(2)17-32(16-18)26-25(30-23-6-4-5-7-24(23)31-26)22(15-28)27(33)29-13-12-20-8-10-21(34-3)11-9-20/h4-11,18-19,22H,12-14,16-17H2,1-3H3,(H,29,33)/t18-,19-,22-/m0/s1
InChIKeyVGALIEDLPRKHCW-IPJJNNNSSA-N
MW457.58 g/mol
LogP4.09
Rot. Bonds7

About (2R)-2-cyano-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

(2R)-2-cyano-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 98342578) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is (2R)-2-cyano-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name(2R)-2-cyano-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
PubChem CID98342578
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name(2R)-2-cyano-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C27H31N5O2/c1-18-14-19(2)17-32(16-18)26-25(30-23-6-4-5-7-24(23)31-26)22(15-28)27(33)29-13-12-20-8-10-21(34-3)11-9-20/h4-11,18-19,22H,12-14,16-17H2,1-3H3,(H,29,33)/t18-,19-,22-/m0/s1
InChIKeyVGALIEDLPRKHCW-IPJJNNNSSA-N
XLogP4.09
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-cyano-2-[3-(3,5-dimethylpiperidin-1-yl)quinoxalin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 4636860
(2S)-2-cyano-2-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-N-(2-phenylethyl)acetamide
CID 7390748
(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-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetamide
CID 4111700
(2S)-N-benzyl-2-cyano-2-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-yl]acetamide
CID 7381848
(2S)-N-benzyl-2-cyano-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-yl]acetamide
CID 7377779
2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4145652
2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(2-methoxyethyl)acetamide
CID 3274979
2-cyano-N-cyclopropyl-2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]acetamide
CID 4123187
2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 71561049
(2R)-N-butyl-2-cyano-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]acetamide
CID 41031489

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyano-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The IUPAC name of (2R)-2-cyano-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide (CID 98342578) is (2R)-2-cyano-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for (2R)-2-cyano-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for (2R)-2-cyano-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)C[C@H](C)C2)cc1.
What is the InChIKey of (2R)-2-cyano-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The InChIKey is VGALIEDLPRKHCW-IPJJNNNSSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-18-14-19(2)17-32(16-18)26-25(30-23-6-4-5-7-24(23)31-26)22(15-28)27(33)29-13-12-20-8-10-21(34-3)11-9-20/h4-11,18-19,22H,12-14,16-17H2,1-3H3,(H,29,33)/t18-,19-,22-/m0/s1.
What are the key properties of (2R)-2-cyano-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
(2R)-2-cyano-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 457.58 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyano-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 98342578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).