2-amino-N-[(4-methoxyphenyl)methyl]-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide

C29H28N6O2 — CID 6881182

About 2-amino-N-[(4-methoxyphenyl)methyl]-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-N-[(4-methoxyphenyl)methyl]-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 6881182) has the molecular formula C29H28N6O2 and a molecular weight of 492.58 g/mol. Its IUPAC name is 2-amino-N-[(4-methoxyphenyl)methyl]-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(4-methoxyphenyl)methyl]-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
• PubChem CID: 6881182
• Molecular Formula: C29H28N6O2
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.23
• IUPAC Name: 2-amino-N-[(4-methoxyphenyl)methyl]-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
• SMILES: COc1ccc(CNC(=O)c2c(N)n(/N=C/c3ccc(C(C)C)cc3)c3nc4ccccc4nc23)cc1
• InChI: InChI=1S/C29H28N6O2/c1-18(2)21-12-8-20(9-13-21)17-32-35-27(30)25(26-28(35)34-24-7-5-4-6-23(24)33-26)29(36)31-16-19-10-14-22(37-3)15-11-19/h4-15,17-18H,16,30H2,1-3H3,(H,31,36)/b32-17+
• InChIKey: HDBUGQREMWMKHU-VTNSRFBWSA-N
• XLogP: 5.11
• TPSA: 107.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(4-methoxyphenyl)methyl]-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The IUPAC name of 2-amino-N-[(4-methoxyphenyl)methyl]-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 6881182) is 2-amino-N-[(4-methoxyphenyl)methyl]-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(4-methoxyphenyl)methyl]-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The canonical SMILES for 2-amino-N-[(4-methoxyphenyl)methyl]-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is COc1ccc(CNC(=O)c2c(N)n(/N=C/c3ccc(C(C)C)cc3)c3nc4ccccc4nc23)cc1.

What is the InChIKey of 2-amino-N-[(4-methoxyphenyl)methyl]-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The InChIKey is HDBUGQREMWMKHU-VTNSRFBWSA-N. The full InChI is InChI=1S/C29H28N6O2/c1-18(2)21-12-8-20(9-13-21)17-32-35-27(30)25(26-28(35)34-24-7-5-4-6-23(24)33-26)29(36)31-16-19-10-14-22(37-3)15-11-19/h4-15,17-18H,16,30H2,1-3H3,(H,31,36)/b32-17+.

What are the key properties of 2-amino-N-[(4-methoxyphenyl)methyl]-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?

2-amino-N-[(4-methoxyphenyl)methyl]-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 492.58 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(4-methoxyphenyl)methyl]-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 6881182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).