N-[(2-amino-6,8-dioxo-4,5,5a,8a-tetrahydro-3H-pyrrolo[3,4-e]benzimidazol-5-yl)methyl]-4-bromo-1H-pyrrole-2-carboxamide

C15H15BrN6O3 — CID 163121132

About N-[(2-amino-6,8-dioxo-4,5,5a,8a-tetrahydro-3H-pyrrolo[3,4-e]benzimidazol-5-yl)methyl]-4-bromo-1H-pyrrole-2-carboxamide

N-[(2-amino-6,8-dioxo-4,5,5a,8a-tetrahydro-3H-pyrrolo[3,4-e]benzimidazol-5-yl)methyl]-4-bromo-1H-pyrrole-2-carboxamide (PubChem CID 163121132) has the molecular formula C15H15BrN6O3 and a molecular weight of 407.23 g/mol. Its IUPAC name is N-[(2-amino-6,8-dioxo-4,5,5a,8a-tetrahydro-3H-pyrrolo[3,4-e]benzimidazol-5-yl)methyl]-4-bromo-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2-amino-6,8-dioxo-4,5,5a,8a-tetrahydro-3H-pyrrolo[3,4-e]benzimidazol-5-yl)methyl]-4-bromo-1H-pyrrole-2-carboxamide
• PubChem CID: 163121132
• Molecular Formula: C15H15BrN6O3
• Molecular Weight: 407.23 g/mol
• Exact Mass: 406.04
• IUPAC Name: N-[(2-amino-6,8-dioxo-4,5,5a,8a-tetrahydro-3H-pyrrolo[3,4-e]benzimidazol-5-yl)methyl]-4-bromo-1H-pyrrole-2-carboxamide
• SMILES: Nc1nc2c([nH]1)CC(CNC(=O)c1cc(Br)c[nH]1)C1C(=O)NC(=O)C21
• InChI: InChI=1S/C15H15BrN6O3/c16-6-2-8(18-4-6)12(23)19-3-5-1-7-11(21-15(17)20-7)10-9(5)13(24)22-14(10)25/h2,4-5,9-10,18H,1,3H2,(H,19,23)(H3,17,20,21)(H,22,24,25)
• InChIKey: BOPOVSDFMJSUOJ-UHFFFAOYSA-N
• XLogP: 0.04
• TPSA: 145.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.23
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-6,8-dioxo-4,5,5a,8a-tetrahydro-3H-pyrrolo[3,4-e]benzimidazol-5-yl)methyl]-4-bromo-1H-pyrrole-2-carboxamide?

The IUPAC name of N-[(2-amino-6,8-dioxo-4,5,5a,8a-tetrahydro-3H-pyrrolo[3,4-e]benzimidazol-5-yl)methyl]-4-bromo-1H-pyrrole-2-carboxamide (CID 163121132) is N-[(2-amino-6,8-dioxo-4,5,5a,8a-tetrahydro-3H-pyrrolo[3,4-e]benzimidazol-5-yl)methyl]-4-bromo-1H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[(2-amino-6,8-dioxo-4,5,5a,8a-tetrahydro-3H-pyrrolo[3,4-e]benzimidazol-5-yl)methyl]-4-bromo-1H-pyrrole-2-carboxamide?

The canonical SMILES for N-[(2-amino-6,8-dioxo-4,5,5a,8a-tetrahydro-3H-pyrrolo[3,4-e]benzimidazol-5-yl)methyl]-4-bromo-1H-pyrrole-2-carboxamide is Nc1nc2c([nH]1)CC(CNC(=O)c1cc(Br)c[nH]1)C1C(=O)NC(=O)C21.

What is the InChIKey of N-[(2-amino-6,8-dioxo-4,5,5a,8a-tetrahydro-3H-pyrrolo[3,4-e]benzimidazol-5-yl)methyl]-4-bromo-1H-pyrrole-2-carboxamide?

The InChIKey is BOPOVSDFMJSUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN6O3/c16-6-2-8(18-4-6)12(23)19-3-5-1-7-11(21-15(17)20-7)10-9(5)13(24)22-14(10)25/h2,4-5,9-10,18H,1,3H2,(H,19,23)(H3,17,20,21)(H,22,24,25).

What are the key properties of N-[(2-amino-6,8-dioxo-4,5,5a,8a-tetrahydro-3H-pyrrolo[3,4-e]benzimidazol-5-yl)methyl]-4-bromo-1H-pyrrole-2-carboxamide?

N-[(2-amino-6,8-dioxo-4,5,5a,8a-tetrahydro-3H-pyrrolo[3,4-e]benzimidazol-5-yl)methyl]-4-bromo-1H-pyrrole-2-carboxamide has a molecular weight of 407.23 g/mol, XLogP of 0.04, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-amino-6,8-dioxo-4,5,5a,8a-tetrahydro-3H-pyrrolo[3,4-e]benzimidazol-5-yl)methyl]-4-bromo-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 163121132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).