4-[[(2S,4E,6Z)-1-hydroxy-4-methylocta-4,6-dien-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one

C25H28N6O2 — CID 155076958

About 4-[[(2S,4E,6Z)-1-hydroxy-4-methylocta-4,6-dien-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one

4-[[(2S,4E,6Z)-1-hydroxy-4-methylocta-4,6-dien-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (PubChem CID 155076958) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 4-[[(2S,4E,6Z)-1-hydroxy-4-methylocta-4,6-dien-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-[[(2S,4E,6Z)-1-hydroxy-4-methylocta-4,6-dien-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
• PubChem CID: 155076958
• Molecular Formula: C25H28N6O2
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.23
• IUPAC Name: 4-[[(2S,4E,6Z)-1-hydroxy-4-methylocta-4,6-dien-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
• SMILES: C/C=C\C=C(/C)C[C@@H](CO)Nc1cc[nH]c(=O)c1-c1nc2c(C)cc(-n3ccnc3)cc2[nH]1
• InChI: InChI=1S/C25H28N6O2/c1-4-5-6-16(2)11-18(14-32)28-20-7-8-27-25(33)22(20)24-29-21-13-19(31-10-9-26-15-31)12-17(3)23(21)30-24/h4-10,12-13,15,18,32H,11,14H2,1-3H3,(H,29,30)(H2,27,28,33)/b5-4-,16-6+/t18-/m0/s1
• InChIKey: ZUIOBDMZVPOIHR-CFVDQZNQSA-N
• XLogP: 4.10
• TPSA: 111.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4E,6Z)-1-hydroxy-4-methylocta-4,6-dien-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?

The IUPAC name of 4-[[(2S,4E,6Z)-1-hydroxy-4-methylocta-4,6-dien-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (CID 155076958) is 4-[[(2S,4E,6Z)-1-hydroxy-4-methylocta-4,6-dien-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.

What is the SMILES notation for 4-[[(2S,4E,6Z)-1-hydroxy-4-methylocta-4,6-dien-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?

The canonical SMILES for 4-[[(2S,4E,6Z)-1-hydroxy-4-methylocta-4,6-dien-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is C/C=C\C=C(/C)C[C@@H](CO)Nc1cc[nH]c(=O)c1-c1nc2c(C)cc(-n3ccnc3)cc2[nH]1.

What is the InChIKey of 4-[[(2S,4E,6Z)-1-hydroxy-4-methylocta-4,6-dien-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?

The InChIKey is ZUIOBDMZVPOIHR-CFVDQZNQSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-4-5-6-16(2)11-18(14-32)28-20-7-8-27-25(33)22(20)24-29-21-13-19(31-10-9-26-15-31)12-17(3)23(21)30-24/h4-10,12-13,15,18,32H,11,14H2,1-3H3,(H,29,30)(H2,27,28,33)/b5-4-,16-6+/t18-/m0/s1.

What are the key properties of 4-[[(2S,4E,6Z)-1-hydroxy-4-methylocta-4,6-dien-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?

4-[[(2S,4E,6Z)-1-hydroxy-4-methylocta-4,6-dien-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one has a molecular weight of 444.54 g/mol, XLogP of 4.10, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,4E,6Z)-1-hydroxy-4-methylocta-4,6-dien-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is sourced from PubChem (CID 155076958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).