N-(3-acetylphenyl)-3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]benzamide

C39H40N4O6 — CID 6680062

About N-(3-acetylphenyl)-3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]benzamide

N-(3-acetylphenyl)-3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]benzamide (PubChem CID 6680062) has the molecular formula C39H40N4O6 and a molecular weight of 660.77 g/mol. Its IUPAC name is N-(3-acetylphenyl)-3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-(3-acetylphenyl)-3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]benzamide
• PubChem CID: 6680062
• Molecular Formula: C39H40N4O6
• Molecular Weight: 660.77 g/mol
• Exact Mass: 660.29
• IUPAC Name: N-(3-acetylphenyl)-3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]benzamide
• SMILES: CC(=O)c1cccc(NC(=O)c2cccc(C3O[C@H](CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)C[C@H](c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C39H40N4O6/c1-25(45)28-6-5-9-31(21-28)40-37(46)29-7-4-8-30(20-29)38-48-33(22-36(49-38)27-14-12-26(24-44)13-15-27)23-42-18-16-32(17-19-42)43-35-11-3-2-10-34(35)41-39(43)47/h2-15,20-21,32-33,36,38,44H,16-19,22-24H2,1H3,(H,40,46)(H,41,47)/t33-,36+,38?/m0/s1
• InChIKey: VGWAWZCTKOWESI-VGLQHTOQSA-N
• XLogP: 6.16
• TPSA: 125.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.77
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]benzamide?

The IUPAC name of N-(3-acetylphenyl)-3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]benzamide (CID 6680062) is N-(3-acetylphenyl)-3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]benzamide.

What is the SMILES notation for N-(3-acetylphenyl)-3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]benzamide?

The canonical SMILES for N-(3-acetylphenyl)-3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]benzamide is CC(=O)c1cccc(NC(=O)c2cccc(C3O[C@H](CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)C[C@H](c4ccc(CO)cc4)O3)c2)c1.

What is the InChIKey of N-(3-acetylphenyl)-3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]benzamide?

The InChIKey is VGWAWZCTKOWESI-VGLQHTOQSA-N. The full InChI is InChI=1S/C39H40N4O6/c1-25(45)28-6-5-9-31(21-28)40-37(46)29-7-4-8-30(20-29)38-48-33(22-36(49-38)27-14-12-26(24-44)13-15-27)23-42-18-16-32(17-19-42)43-35-11-3-2-10-34(35)41-39(43)47/h2-15,20-21,32-33,36,38,44H,16-19,22-24H2,1H3,(H,40,46)(H,41,47)/t33-,36+,38?/m0/s1.

What are the key properties of N-(3-acetylphenyl)-3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]benzamide?

N-(3-acetylphenyl)-3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]benzamide has a molecular weight of 660.77 g/mol, XLogP of 6.16, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetylphenyl)-3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]benzamide is sourced from PubChem (CID 6680062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).