N-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzamide

C36H39N3O4 — CID 6706964

About N-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzamide

N-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzamide (PubChem CID 6706964) has the molecular formula C36H39N3O4 and a molecular weight of 577.73 g/mol. Its IUPAC name is N-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzamide
• PubChem CID: 6706964
• Molecular Formula: C36H39N3O4
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.29
• IUPAC Name: N-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzamide
• SMILES: O=C(Nc1ccc([C@@H]2O[C@H](CN3CCN(Cc4ccccc4)CC3)C[C@H](c3ccc(CO)cc3)O2)cc1)c1ccccc1
• InChI: InChI=1S/C36H39N3O4/c40-26-28-11-13-29(14-12-28)34-23-33(25-39-21-19-38(20-22-39)24-27-7-3-1-4-8-27)42-36(43-34)31-15-17-32(18-16-31)37-35(41)30-9-5-2-6-10-30/h1-18,33-34,36,40H,19-26H2,(H,37,41)/t33-,34+,36+/m0/s1
• InChIKey: PJGRGNDPVACHGG-GABYNLOESA-N
• XLogP: 5.79
• TPSA: 74.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzamide (CID 6706964) is N-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzamide.

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

The canonical SMILES for N-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzamide is O=C(Nc1ccc([C@@H]2O[C@H](CN3CCN(Cc4ccccc4)CC3)C[C@H](c3ccc(CO)cc3)O2)cc1)c1ccccc1.

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

The InChIKey is PJGRGNDPVACHGG-GABYNLOESA-N. The full InChI is InChI=1S/C36H39N3O4/c40-26-28-11-13-29(14-12-28)34-23-33(25-39-21-19-38(20-22-39)24-27-7-3-1-4-8-27)42-36(43-34)31-15-17-32(18-16-31)37-35(41)30-9-5-2-6-10-30/h1-18,33-34,36,40H,19-26H2,(H,37,41)/t33-,34+,36+/m0/s1.

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

N-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzamide has a molecular weight of 577.73 g/mol, XLogP of 5.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzamide is sourced from PubChem (CID 6706964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).