N-cyclooctyl-3-methyl-1-oxo-2-(thiophen-2-ylmethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide

C26H31N3O2S — CID 22523387

About N-cyclooctyl-3-methyl-1-oxo-2-(thiophen-2-ylmethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide

N-cyclooctyl-3-methyl-1-oxo-2-(thiophen-2-ylmethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 22523387) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is N-cyclooctyl-3-methyl-1-oxo-2-(thiophen-2-ylmethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

• Compound Name: N-cyclooctyl-3-methyl-1-oxo-2-(thiophen-2-ylmethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
• PubChem CID: 22523387
• Molecular Formula: C26H31N3O2S
• Molecular Weight: 449.62 g/mol
• Exact Mass: 449.21
• IUPAC Name: N-cyclooctyl-3-methyl-1-oxo-2-(thiophen-2-ylmethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
• SMILES: CC1(C(=O)NC2CCCCCCC2)Cn2c(cc3ccccc32)C(=O)N1Cc1cccs1
• InChI: InChI=1S/C26H31N3O2S/c1-26(25(31)27-20-11-5-3-2-4-6-12-20)18-28-22-14-8-7-10-19(22)16-23(28)24(30)29(26)17-21-13-9-15-32-21/h7-10,13-16,20H,2-6,11-12,17-18H2,1H3,(H,27,31)
• InChIKey: ITKPJECNLAYIES-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.62
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-3-methyl-1-oxo-2-(thiophen-2-ylmethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide?

The IUPAC name of N-cyclooctyl-3-methyl-1-oxo-2-(thiophen-2-ylmethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 22523387) is N-cyclooctyl-3-methyl-1-oxo-2-(thiophen-2-ylmethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide.

What is the SMILES notation for N-cyclooctyl-3-methyl-1-oxo-2-(thiophen-2-ylmethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide?

The canonical SMILES for N-cyclooctyl-3-methyl-1-oxo-2-(thiophen-2-ylmethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide is CC1(C(=O)NC2CCCCCCC2)Cn2c(cc3ccccc32)C(=O)N1Cc1cccs1.

What is the InChIKey of N-cyclooctyl-3-methyl-1-oxo-2-(thiophen-2-ylmethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide?

The InChIKey is ITKPJECNLAYIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-26(25(31)27-20-11-5-3-2-4-6-12-20)18-28-22-14-8-7-10-19(22)16-23(28)24(30)29(26)17-21-13-9-15-32-21/h7-10,13-16,20H,2-6,11-12,17-18H2,1H3,(H,27,31).

What are the key properties of N-cyclooctyl-3-methyl-1-oxo-2-(thiophen-2-ylmethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide?

N-cyclooctyl-3-methyl-1-oxo-2-(thiophen-2-ylmethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 449.62 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclooctyl-3-methyl-1-oxo-2-(thiophen-2-ylmethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 22523387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).