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

C34H42N2O4 — CID 6699708

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

N-[[3-[3-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide (PubChem CID 6699708) has the molecular formula C34H42N2O4 and a molecular weight of 542.72 g/mol. Its IUPAC name is N-[[3-[3-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[3-[3-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
• PubChem CID: 6699708
• Molecular Formula: C34H42N2O4
• Molecular Weight: 542.72 g/mol
• Exact Mass: 542.31
• IUPAC Name: N-[[3-[3-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
• SMILES: CC(=O)NCc1cccc(-c2cccc([C@H]3O[C@@H](CN4CCCCCCC4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C34H42N2O4/c1-25(38)35-22-27-9-7-10-29(19-27)30-11-8-12-31(20-30)34-39-32(23-36-17-5-3-2-4-6-18-36)21-33(40-34)28-15-13-26(24-37)14-16-28/h7-16,19-20,32-34,37H,2-6,17-18,21-24H2,1H3,(H,35,38)/t32-,33+,34+/m1/s1
• InChIKey: LCZNCZWBPLBYFA-WKNISULPSA-N
• XLogP: 6.29
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.72
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[[3-[3-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide (CID 6699708) is N-[[3-[3-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide.

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

The canonical SMILES for N-[[3-[3-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide is CC(=O)NCc1cccc(-c2cccc([C@H]3O[C@@H](CN4CCCCCCC4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1.

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

The InChIKey is LCZNCZWBPLBYFA-WKNISULPSA-N. The full InChI is InChI=1S/C34H42N2O4/c1-25(38)35-22-27-9-7-10-29(19-27)30-11-8-12-31(20-30)34-39-32(23-36-17-5-3-2-4-6-18-36)21-33(40-34)28-15-13-26(24-37)14-16-28/h7-16,19-20,32-34,37H,2-6,17-18,21-24H2,1H3,(H,35,38)/t32-,33+,34+/m1/s1.

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

N-[[3-[3-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide has a molecular weight of 542.72 g/mol, XLogP of 6.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 6699708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).