2-amino-1-[(E)-(3-nitrophenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

C24H25N7O4 — CID 6868193

About 2-amino-1-[(E)-(3-nitrophenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-1-[(E)-(3-nitrophenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 6868193) has the molecular formula C24H25N7O4 and a molecular weight of 475.51 g/mol. Its IUPAC name is 2-amino-1-[(E)-(3-nitrophenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-1-[(E)-(3-nitrophenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
• PubChem CID: 6868193
• Molecular Formula: C24H25N7O4
• Molecular Weight: 475.51 g/mol
• Exact Mass: 475.20
• IUPAC Name: 2-amino-1-[(E)-(3-nitrophenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
• SMILES: CC(C)OCCCNC(=O)c1c(N)n(/N=C/c2cccc([N+](=O)[O-])c2)c2nc3ccccc3nc12
• InChI: InChI=1S/C24H25N7O4/c1-15(2)35-12-6-11-26-24(32)20-21-23(29-19-10-4-3-9-18(19)28-21)30(22(20)25)27-14-16-7-5-8-17(13-16)31(33)34/h3-5,7-10,13-15H,6,11-12,25H2,1-2H3,(H,26,32)/b27-14+
• InChIKey: OAOQOVQGVVZXDK-MZJWZYIUSA-N
• XLogP: 3.50
• TPSA: 150.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.51
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(E)-(3-nitrophenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The IUPAC name of 2-amino-1-[(E)-(3-nitrophenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 6868193) is 2-amino-1-[(E)-(3-nitrophenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

What is the SMILES notation for 2-amino-1-[(E)-(3-nitrophenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The canonical SMILES for 2-amino-1-[(E)-(3-nitrophenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is CC(C)OCCCNC(=O)c1c(N)n(/N=C/c2cccc([N+](=O)[O-])c2)c2nc3ccccc3nc12.

What is the InChIKey of 2-amino-1-[(E)-(3-nitrophenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The InChIKey is OAOQOVQGVVZXDK-MZJWZYIUSA-N. The full InChI is InChI=1S/C24H25N7O4/c1-15(2)35-12-6-11-26-24(32)20-21-23(29-19-10-4-3-9-18(19)28-21)30(22(20)25)27-14-16-7-5-8-17(13-16)31(33)34/h3-5,7-10,13-15H,6,11-12,25H2,1-2H3,(H,26,32)/b27-14+.

What are the key properties of 2-amino-1-[(E)-(3-nitrophenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?

2-amino-1-[(E)-(3-nitrophenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 475.51 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[(E)-(3-nitrophenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 6868193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).