4-[[2-[2,6-bis(4-methoxyphenyl)-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile

C33H28N4O4 — CID 10196437

About 4-[[2-[2,6-bis(4-methoxyphenyl)-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile

4-[[2-[2,6-bis(4-methoxyphenyl)-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile (PubChem CID 10196437) has the molecular formula C33H28N4O4 and a molecular weight of 544.61 g/mol. Its IUPAC name is 4-[[2-[2,6-bis(4-methoxyphenyl)-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[2-[2,6-bis(4-methoxyphenyl)-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile
• PubChem CID: 10196437
• Molecular Formula: C33H28N4O4
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.21
• IUPAC Name: 4-[[2-[2,6-bis(4-methoxyphenyl)-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile
• SMILES: COc1ccc(-c2cc(N3C(=O)N4CCCC4(Cc4ccc(C#N)cc4)C3=O)cc(-c3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C33H28N4O4/c1-40-27-12-8-24(9-13-27)29-18-26(19-30(35-29)25-10-14-28(41-2)15-11-25)37-31(38)33(16-3-17-36(33)32(37)39)20-22-4-6-23(21-34)7-5-22/h4-15,18-19H,3,16-17,20H2,1-2H3
• InChIKey: SYIXYPIPRDMVNY-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 95.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2,6-bis(4-methoxyphenyl)-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile?

The IUPAC name of 4-[[2-[2,6-bis(4-methoxyphenyl)-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile (CID 10196437) is 4-[[2-[2,6-bis(4-methoxyphenyl)-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[2-[2,6-bis(4-methoxyphenyl)-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[2-[2,6-bis(4-methoxyphenyl)-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile is COc1ccc(-c2cc(N3C(=O)N4CCCC4(Cc4ccc(C#N)cc4)C3=O)cc(-c3ccc(OC)cc3)n2)cc1.

What is the InChIKey of 4-[[2-[2,6-bis(4-methoxyphenyl)-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile?

The InChIKey is SYIXYPIPRDMVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O4/c1-40-27-12-8-24(9-13-27)29-18-26(19-30(35-29)25-10-14-28(41-2)15-11-25)37-31(38)33(16-3-17-36(33)32(37)39)20-22-4-6-23(21-34)7-5-22/h4-15,18-19H,3,16-17,20H2,1-2H3.

What are the key properties of 4-[[2-[2,6-bis(4-methoxyphenyl)-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile?

4-[[2-[2,6-bis(4-methoxyphenyl)-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile has a molecular weight of 544.61 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2,6-bis(4-methoxyphenyl)-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile is sourced from PubChem (CID 10196437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).