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

C28H33N5O3 — CID 51445673

IUPAC(2S)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetamide
SMILESCOc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)C[C@H](C)C2)cc1OC
InChIInChI=1S/C28H33N5O3/c1-18-13-19(2)17-33(16-18)27-26(31-22-7-5-6-8-23(22)32-27)21(15-29)28(34)30-12-11-20-9-10-24(35-3)25(14-20)36-4/h5-10,14,18-19,21H,11-13,16-17H2,1-4H3,(H,30,34)/t18-,19-,21+/m0/s1
InChIKeyHONDFYREOJCUPU-IRFCIJBXSA-N
MW487.60 g/mol
LogP4.10
Rot. Bonds8

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

(2S)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetamide (PubChem CID 51445673) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is (2S)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetamide.

Molecular Properties

Compound Name(2S)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetamide
PubChem CID51445673
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name(2S)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetamide
SMILESCOc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)C[C@H](C)C2)cc1OC
InChIInChI=1S/C28H33N5O3/c1-18-13-19(2)17-33(16-18)27-26(31-22-7-5-6-8-23(22)32-27)21(15-29)28(34)30-12-11-20-9-10-24(35-3)25(14-20)36-4/h5-10,14,18-19,21H,11-13,16-17H2,1-4H3,(H,30,34)/t18-,19-,21+/m0/s1
InChIKeyHONDFYREOJCUPU-IRFCIJBXSA-N
XLogP4.10
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetamide with MolForge

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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
(2S)-2-cyano-2-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-N-(2-phenylethyl)acetamide
CID 7390748
2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetamide
CID 4111700
2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4145652
propan-2-yl (2S)-2-cyano-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetate
CID 6583085
(2S)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 40838076
(2S)-N-benzyl-2-cyano-2-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-yl]acetamide
CID 7381848
(2R)-N-butyl-2-cyano-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]acetamide
CID 41031489
methyl 1-[3-[(1S)-2-(benzylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate
CID 40837315
2-cyano-N-cyclopropyl-2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]acetamide
CID 4123187
N-butyl-2-cyano-2-(3-piperidin-1-ylquinoxalin-2-yl)acetamide
CID 3606790
prop-2-enyl (2S)-2-cyano-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-yl]acetate
CID 7408947

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetamide?
The IUPAC name of (2S)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetamide (CID 51445673) is (2S)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetamide.
What is the SMILES notation for (2S)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetamide?
The canonical SMILES for (2S)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetamide is COc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)C[C@H](C)C2)cc1OC.
What is the InChIKey of (2S)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetamide?
The InChIKey is HONDFYREOJCUPU-IRFCIJBXSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-18-13-19(2)17-33(16-18)27-26(31-22-7-5-6-8-23(22)32-27)21(15-29)28(34)30-12-11-20-9-10-24(35-3)25(14-20)36-4/h5-10,14,18-19,21H,11-13,16-17H2,1-4H3,(H,30,34)/t18-,19-,21+/m0/s1.
What are the key properties of (2S)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetamide?
(2S)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetamide has a molecular weight of 487.60 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetamide is sourced from PubChem (CID 51445673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).