nonyl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate

C30H38N4O4 — CID 3841888

About nonyl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate

nonyl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 3841888) has the molecular formula C30H38N4O4 and a molecular weight of 518.66 g/mol. Its IUPAC name is nonyl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

• Compound Name: nonyl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
• PubChem CID: 3841888
• Molecular Formula: C30H38N4O4
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.29
• IUPAC Name: nonyl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
• SMILES: CCCCCCCCCOC(=O)c1c(N)n(CCc2ccc(OC)c(OC)c2)c2nc3ccccc3nc12
• InChI: InChI=1S/C30H38N4O4/c1-4-5-6-7-8-9-12-19-38-30(35)26-27-29(33-23-14-11-10-13-22(23)32-27)34(28(26)31)18-17-21-15-16-24(36-2)25(20-21)37-3/h10-11,13-16,20H,4-9,12,17-19,31H2,1-3H3
• InChIKey: BRJPOTGJVRUFFF-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of nonyl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?

The IUPAC name of nonyl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 3841888) is nonyl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate.

What is the SMILES notation for nonyl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?

The canonical SMILES for nonyl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate is CCCCCCCCCOC(=O)c1c(N)n(CCc2ccc(OC)c(OC)c2)c2nc3ccccc3nc12.

What is the InChIKey of nonyl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?

The InChIKey is BRJPOTGJVRUFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O4/c1-4-5-6-7-8-9-12-19-38-30(35)26-27-29(33-23-14-11-10-13-22(23)32-27)34(28(26)31)18-17-21-15-16-24(36-2)25(20-21)37-3/h10-11,13-16,20H,4-9,12,17-19,31H2,1-3H3.

What are the key properties of nonyl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?

nonyl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 518.66 g/mol, XLogP of 6.33, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for nonyl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 3841888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).