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

C29H35N3O2 — CID 92704337

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

(3R)-N-cyclooctyl-2-(2,3-dimethylphenyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 92704337) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is (3R)-N-cyclooctyl-2-(2,3-dimethylphenyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-cyclooctyl-2-(2,3-dimethylphenyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
• PubChem CID: 92704337
• Molecular Formula: C29H35N3O2
• Molecular Weight: 457.62 g/mol
• Exact Mass: 457.27
• IUPAC Name: (3R)-N-cyclooctyl-2-(2,3-dimethylphenyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
• SMILES: Cc1cccc(N2C(=O)c3cc4ccccc4n3C[C@]2(C)C(=O)NC2CCCCCCC2)c1C
• InChI: InChI=1S/C29H35N3O2/c1-20-12-11-17-24(21(20)2)32-27(33)26-18-22-13-9-10-16-25(22)31(26)19-29(32,3)28(34)30-23-14-7-5-4-6-8-15-23/h9-13,16-18,23H,4-8,14-15,19H2,1-3H3,(H,30,34)/t29-/m1/s1
• InChIKey: YGUMSQWSSALBNT-GDLZYMKVSA-N
• XLogP: 5.91
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.62
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (3R)-N-cyclooctyl-2-(2,3-dimethylphenyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 92704337) is (3R)-N-cyclooctyl-2-(2,3-dimethylphenyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

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

The canonical SMILES for (3R)-N-cyclooctyl-2-(2,3-dimethylphenyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is Cc1cccc(N2C(=O)c3cc4ccccc4n3C[C@]2(C)C(=O)NC2CCCCCCC2)c1C.

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

The InChIKey is YGUMSQWSSALBNT-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H35N3O2/c1-20-12-11-17-24(21(20)2)32-27(33)26-18-22-13-9-10-16-25(22)31(26)19-29(32,3)28(34)30-23-14-7-5-4-6-8-15-23/h9-13,16-18,23H,4-8,14-15,19H2,1-3H3,(H,30,34)/t29-/m1/s1.

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

(3R)-N-cyclooctyl-2-(2,3-dimethylphenyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 457.62 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-cyclooctyl-2-(2,3-dimethylphenyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 92704337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).