N-cycloheptyl-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide

C28H33N3O2 — CID 22523330

About N-cycloheptyl-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide

N-cycloheptyl-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 22523330) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is N-cycloheptyl-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

• Compound Name: N-cycloheptyl-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
• PubChem CID: 22523330
• Molecular Formula: C28H33N3O2
• Molecular Weight: 443.59 g/mol
• Exact Mass: 443.26
• IUPAC Name: N-cycloheptyl-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
• SMILES: Cc1ccc(CN2C(=O)c3cc4ccccc4n3CC2(C)C(=O)NC2CCCCCC2)cc1
• InChI: InChI=1S/C28H33N3O2/c1-20-13-15-21(16-14-20)18-31-26(32)25-17-22-9-7-8-12-24(22)30(25)19-28(31,2)27(33)29-23-10-5-3-4-6-11-23/h7-9,12-17,23H,3-6,10-11,18-19H2,1-2H3,(H,29,33)
• InChIKey: DTJSHHPLBLNRKR-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.59
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-cycloheptyl-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 22523330) is N-cycloheptyl-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

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

The canonical SMILES for N-cycloheptyl-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is Cc1ccc(CN2C(=O)c3cc4ccccc4n3CC2(C)C(=O)NC2CCCCCC2)cc1.

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

The InChIKey is DTJSHHPLBLNRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-20-13-15-21(16-14-20)18-31-26(32)25-17-22-9-7-8-12-24(22)30(25)19-28(31,2)27(33)29-23-10-5-3-4-6-11-23/h7-9,12-17,23H,3-6,10-11,18-19H2,1-2H3,(H,29,33).

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

N-cycloheptyl-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 443.59 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cycloheptyl-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 22523330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).