4-acetamido-1-[4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]piperidine-4-carboxylic acid

C32H47N5O4 — CID 66827758

About 4-acetamido-1-[4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]piperidine-4-carboxylic acid

4-acetamido-1-[4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]piperidine-4-carboxylic acid (PubChem CID 66827758) has the molecular formula C32H47N5O4 and a molecular weight of 565.76 g/mol. Its IUPAC name is 4-acetamido-1-[4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-acetamido-1-[4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 66827758
• Molecular Formula: C32H47N5O4
• Molecular Weight: 565.76 g/mol
• Exact Mass: 565.36
• IUPAC Name: 4-acetamido-1-[4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]piperidine-4-carboxylic acid
• SMILES: CC(=O)NC1(C(=O)O)CCN(c2nc3ccccc3n([C@@H](C)C[C@@H]3CCC(C)N3C3CCCCCCC3)c2=O)CC1
• InChI: InChI=1S/C32H47N5O4/c1-22-15-16-26(36(22)25-11-7-5-4-6-8-12-25)21-23(2)37-28-14-10-9-13-27(28)33-29(30(37)39)35-19-17-32(18-20-35,31(40)41)34-24(3)38/h9-10,13-14,22-23,25-26H,4-8,11-12,15-21H2,1-3H3,(H,34,38)(H,40,41)/t22?,23-,26-/m0/s1
• InChIKey: OLFIRUBTNCRJFY-RGXIATLPSA-N
• XLogP: 4.87
• TPSA: 107.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.76
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-1-[4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]piperidine-4-carboxylic acid?

The IUPAC name of 4-acetamido-1-[4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]piperidine-4-carboxylic acid (CID 66827758) is 4-acetamido-1-[4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]piperidine-4-carboxylic acid.

What is the SMILES notation for 4-acetamido-1-[4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]piperidine-4-carboxylic acid?

The canonical SMILES for 4-acetamido-1-[4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]piperidine-4-carboxylic acid is CC(=O)NC1(C(=O)O)CCN(c2nc3ccccc3n([C@@H](C)C[C@@H]3CCC(C)N3C3CCCCCCC3)c2=O)CC1.

What is the InChIKey of 4-acetamido-1-[4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]piperidine-4-carboxylic acid?

The InChIKey is OLFIRUBTNCRJFY-RGXIATLPSA-N. The full InChI is InChI=1S/C32H47N5O4/c1-22-15-16-26(36(22)25-11-7-5-4-6-8-12-25)21-23(2)37-28-14-10-9-13-27(28)33-29(30(37)39)35-19-17-32(18-20-35,31(40)41)34-24(3)38/h9-10,13-14,22-23,25-26H,4-8,11-12,15-21H2,1-3H3,(H,34,38)(H,40,41)/t22?,23-,26-/m0/s1.

What are the key properties of 4-acetamido-1-[4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]piperidine-4-carboxylic acid?

4-acetamido-1-[4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 565.76 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-1-[4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 66827758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).