2-(1,5-dimethyl-6-oxo-3-pyridinyl)-5-ethyl-7,7-dimethyl-3-[(1S)-1-phenylethyl]pyrrolo[3,2-f]benzimidazol-6-one

C28H30N4O2 — CID 118509530

About 2-(1,5-dimethyl-6-oxo-3-pyridinyl)-5-ethyl-7,7-dimethyl-3-[(1S)-1-phenylethyl]pyrrolo[3,2-f]benzimidazol-6-one

2-(1,5-dimethyl-6-oxo-3-pyridinyl)-5-ethyl-7,7-dimethyl-3-[(1S)-1-phenylethyl]pyrrolo[3,2-f]benzimidazol-6-one (PubChem CID 118509530) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 2-(1,5-dimethyl-6-oxo-3-pyridinyl)-5-ethyl-7,7-dimethyl-3-[(1S)-1-phenylethyl]pyrrolo[3,2-f]benzimidazol-6-one.

Molecular Properties

• Compound Name: 2-(1,5-dimethyl-6-oxo-3-pyridinyl)-5-ethyl-7,7-dimethyl-3-[(1S)-1-phenylethyl]pyrrolo[3,2-f]benzimidazol-6-one
• PubChem CID: 118509530
• Molecular Formula: C28H30N4O2
• Molecular Weight: 454.57 g/mol
• Exact Mass: 454.24
• IUPAC Name: 2-(1,5-dimethyl-6-oxo-3-pyridinyl)-5-ethyl-7,7-dimethyl-3-[(1S)-1-phenylethyl]pyrrolo[3,2-f]benzimidazol-6-one
• SMILES: CCN1C(=O)C(C)(C)c2cc3nc(-c4cc(C)c(=O)n(C)c4)n([C@@H](C)c4ccccc4)c3cc21
• InChI: InChI=1S/C28H30N4O2/c1-7-31-23-15-24-22(14-21(23)28(4,5)27(31)34)29-25(20-13-17(2)26(33)30(6)16-20)32(24)18(3)19-11-9-8-10-12-19/h8-16,18H,7H2,1-6H3/t18-/m0/s1
• InChIKey: AUGQZJPNOVKZEH-SFHVURJKSA-N
• XLogP: 4.96
• TPSA: 60.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.57
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(1,5-dimethyl-6-oxo-3-pyridinyl)-5-ethyl-7,7-dimethyl-3-[(1S)-1-phenylethyl]pyrrolo[3,2-f]benzimidazol-6-one?

The IUPAC name of 2-(1,5-dimethyl-6-oxo-3-pyridinyl)-5-ethyl-7,7-dimethyl-3-[(1S)-1-phenylethyl]pyrrolo[3,2-f]benzimidazol-6-one (CID 118509530) is 2-(1,5-dimethyl-6-oxo-3-pyridinyl)-5-ethyl-7,7-dimethyl-3-[(1S)-1-phenylethyl]pyrrolo[3,2-f]benzimidazol-6-one.

What is the SMILES notation for 2-(1,5-dimethyl-6-oxo-3-pyridinyl)-5-ethyl-7,7-dimethyl-3-[(1S)-1-phenylethyl]pyrrolo[3,2-f]benzimidazol-6-one?

The canonical SMILES for 2-(1,5-dimethyl-6-oxo-3-pyridinyl)-5-ethyl-7,7-dimethyl-3-[(1S)-1-phenylethyl]pyrrolo[3,2-f]benzimidazol-6-one is CCN1C(=O)C(C)(C)c2cc3nc(-c4cc(C)c(=O)n(C)c4)n([C@@H](C)c4ccccc4)c3cc21.

What is the InChIKey of 2-(1,5-dimethyl-6-oxo-3-pyridinyl)-5-ethyl-7,7-dimethyl-3-[(1S)-1-phenylethyl]pyrrolo[3,2-f]benzimidazol-6-one?

The InChIKey is AUGQZJPNOVKZEH-SFHVURJKSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-7-31-23-15-24-22(14-21(23)28(4,5)27(31)34)29-25(20-13-17(2)26(33)30(6)16-20)32(24)18(3)19-11-9-8-10-12-19/h8-16,18H,7H2,1-6H3/t18-/m0/s1.

What are the key properties of 2-(1,5-dimethyl-6-oxo-3-pyridinyl)-5-ethyl-7,7-dimethyl-3-[(1S)-1-phenylethyl]pyrrolo[3,2-f]benzimidazol-6-one?

2-(1,5-dimethyl-6-oxo-3-pyridinyl)-5-ethyl-7,7-dimethyl-3-[(1S)-1-phenylethyl]pyrrolo[3,2-f]benzimidazol-6-one has a molecular weight of 454.57 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,5-dimethyl-6-oxo-3-pyridinyl)-5-ethyl-7,7-dimethyl-3-[(1S)-1-phenylethyl]pyrrolo[3,2-f]benzimidazol-6-one is sourced from PubChem (CID 118509530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).