(2S)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]acetamide

C32H33N5O2 — CID 40838076

About (2S)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]acetamide

(2S)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 40838076) has the molecular formula C32H33N5O2 and a molecular weight of 519.65 g/mol. Its IUPAC name is (2S)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: (2S)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]acetamide
• PubChem CID: 40838076
• Molecular Formula: C32H33N5O2
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.26
• IUPAC Name: (2S)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]acetamide
• SMILES: COc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCC(Cc3ccccc3)CC2)cc1
• InChI: InChI=1S/C32H33N5O2/c1-39-26-13-11-23(12-14-26)15-18-34-32(38)27(22-33)30-31(36-29-10-6-5-9-28(29)35-30)37-19-16-25(17-20-37)21-24-7-3-2-4-8-24/h2-14,25,27H,15-21H2,1H3,(H,34,38)/t27-/m1/s1
• InChIKey: CENLXBPKHZZEHS-HHHXNRCGSA-N
• XLogP: 5.06
• TPSA: 91.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]acetamide?

The IUPAC name of (2S)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]acetamide (CID 40838076) is (2S)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]acetamide.

What is the SMILES notation for (2S)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]acetamide?

The canonical SMILES for (2S)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCC(Cc3ccccc3)CC2)cc1.

What is the InChIKey of (2S)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]acetamide?

The InChIKey is CENLXBPKHZZEHS-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H33N5O2/c1-39-26-13-11-23(12-14-26)15-18-34-32(38)27(22-33)30-31(36-29-10-6-5-9-28(29)35-30)37-19-16-25(17-20-37)21-24-7-3-2-4-8-24/h2-14,25,27H,15-21H2,1H3,(H,34,38)/t27-/m1/s1.

What are the key properties of (2S)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]acetamide?

(2S)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 519.65 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 40838076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).