2-amino-1-pentyl-N-(4-phenylbutan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

C26H31N5O — CID 3987179

About 2-amino-1-pentyl-N-(4-phenylbutan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-1-pentyl-N-(4-phenylbutan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 3987179) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-amino-1-pentyl-N-(4-phenylbutan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-1-pentyl-N-(4-phenylbutan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
• PubChem CID: 3987179
• Molecular Formula: C26H31N5O
• Molecular Weight: 429.57 g/mol
• Exact Mass: 429.25
• IUPAC Name: 2-amino-1-pentyl-N-(4-phenylbutan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
• SMILES: CCCCCn1c(N)c(C(=O)NC(C)CCc2ccccc2)c2nc3ccccc3nc21
• InChI: InChI=1S/C26H31N5O/c1-3-4-10-17-31-24(27)22(23-25(31)30-21-14-9-8-13-20(21)29-23)26(32)28-18(2)15-16-19-11-6-5-7-12-19/h5-9,11-14,18H,3-4,10,15-17,27H2,1-2H3,(H,28,32)
• InChIKey: RLJVYTZNUDCFIL-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 85.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.57
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-pentyl-N-(4-phenylbutan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The IUPAC name of 2-amino-1-pentyl-N-(4-phenylbutan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 3987179) is 2-amino-1-pentyl-N-(4-phenylbutan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

What is the SMILES notation for 2-amino-1-pentyl-N-(4-phenylbutan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The canonical SMILES for 2-amino-1-pentyl-N-(4-phenylbutan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is CCCCCn1c(N)c(C(=O)NC(C)CCc2ccccc2)c2nc3ccccc3nc21.

What is the InChIKey of 2-amino-1-pentyl-N-(4-phenylbutan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The InChIKey is RLJVYTZNUDCFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O/c1-3-4-10-17-31-24(27)22(23-25(31)30-21-14-9-8-13-20(21)29-23)26(32)28-18(2)15-16-19-11-6-5-7-12-19/h5-9,11-14,18H,3-4,10,15-17,27H2,1-2H3,(H,28,32).

What are the key properties of 2-amino-1-pentyl-N-(4-phenylbutan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?

2-amino-1-pentyl-N-(4-phenylbutan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 429.57 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-pentyl-N-(4-phenylbutan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 3987179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).