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

C38H43N3O4 — CID 6702543

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

N-[[2-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide (PubChem CID 6702543) has the molecular formula C38H43N3O4 and a molecular weight of 605.78 g/mol. Its IUPAC name is N-[[2-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[2-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
• PubChem CID: 6702543
• Molecular Formula: C38H43N3O4
• Molecular Weight: 605.78 g/mol
• Exact Mass: 605.33
• IUPAC Name: N-[[2-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
• SMILES: CC(=O)NCc1ccccc1-c1ccc([C@H]2O[C@@H](CN3CCN(Cc4ccccc4)CC3)C[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C38H43N3O4/c1-28(43)39-24-34-9-5-6-10-36(34)31-15-17-33(18-16-31)38-44-35(23-37(45-38)32-13-11-30(27-42)12-14-32)26-41-21-19-40(20-22-41)25-29-7-3-2-4-8-29/h2-18,35,37-38,42H,19-27H2,1H3,(H,39,43)/t35-,37+,38+/m1/s1
• InChIKey: UDMLSPVNVALLDL-JSIAWMENSA-N
• XLogP: 5.85
• TPSA: 74.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.78
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[2-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide (CID 6702543) is N-[[2-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide.

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

The canonical SMILES for N-[[2-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide is CC(=O)NCc1ccccc1-c1ccc([C@H]2O[C@@H](CN3CCN(Cc4ccccc4)CC3)C[C@@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is UDMLSPVNVALLDL-JSIAWMENSA-N. The full InChI is InChI=1S/C38H43N3O4/c1-28(43)39-24-34-9-5-6-10-36(34)31-15-17-33(18-16-31)38-44-35(23-37(45-38)32-13-11-30(27-42)12-14-32)26-41-21-19-40(20-22-41)25-29-7-3-2-4-8-29/h2-18,35,37-38,42H,19-27H2,1H3,(H,39,43)/t35-,37+,38+/m1/s1.

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

N-[[2-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide has a molecular weight of 605.78 g/mol, XLogP of 5.85, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 6702543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).