methyl 2-amino-1-(7-methyloctan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate

C21H28N4O2 — CID 4162353

About methyl 2-amino-1-(7-methyloctan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate

methyl 2-amino-1-(7-methyloctan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 4162353) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is methyl 2-amino-1-(7-methyloctan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-amino-1-(7-methyloctan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
• PubChem CID: 4162353
• Molecular Formula: C21H28N4O2
• Molecular Weight: 368.48 g/mol
• Exact Mass: 368.22
• IUPAC Name: methyl 2-amino-1-(7-methyloctan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
• SMILES: COC(=O)c1c(N)n(C(C)CCCCC(C)C)c2nc3ccccc3nc12
• InChI: InChI=1S/C21H28N4O2/c1-13(2)9-5-6-10-14(3)25-19(22)17(21(26)27-4)18-20(25)24-16-12-8-7-11-15(16)23-18/h7-8,11-14H,5-6,9-10,22H2,1-4H3
• InChIKey: AGAZPQWUEUPHML-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 83.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.48
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-1-(7-methyloctan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?

The IUPAC name of methyl 2-amino-1-(7-methyloctan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 4162353) is methyl 2-amino-1-(7-methyloctan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate.

What is the SMILES notation for methyl 2-amino-1-(7-methyloctan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?

The canonical SMILES for methyl 2-amino-1-(7-methyloctan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate is COC(=O)c1c(N)n(C(C)CCCCC(C)C)c2nc3ccccc3nc12.

What is the InChIKey of methyl 2-amino-1-(7-methyloctan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?

The InChIKey is AGAZPQWUEUPHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-13(2)9-5-6-10-14(3)25-19(22)17(21(26)27-4)18-20(25)24-16-12-8-7-11-15(16)23-18/h7-8,11-14H,5-6,9-10,22H2,1-4H3.

What are the key properties of methyl 2-amino-1-(7-methyloctan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?

methyl 2-amino-1-(7-methyloctan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 368.48 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-amino-1-(7-methyloctan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 4162353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).