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

C39H44N2O4 — CID 6694182

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

N-[[2-[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (PubChem CID 6694182) has the molecular formula C39H44N2O4 and a molecular weight of 604.79 g/mol. Its IUPAC name is N-[[2-[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[2-[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• PubChem CID: 6694182
• Molecular Formula: C39H44N2O4
• Molecular Weight: 604.79 g/mol
• Exact Mass: 604.33
• IUPAC Name: N-[[2-[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• SMILES: O=C(NCc1ccccc1-c1ccc([C@@H]2O[C@H](CN3CCCCCCC3)C[C@H](c3ccc(CO)cc3)O2)cc1)c1ccccc1
• InChI: InChI=1S/C39H44N2O4/c42-28-29-15-17-31(18-16-29)37-25-35(27-41-23-9-2-1-3-10-24-41)44-39(45-37)33-21-19-30(20-22-33)36-14-8-7-13-34(36)26-40-38(43)32-11-5-4-6-12-32/h4-8,11-22,35,37,39,42H,1-3,9-10,23-28H2,(H,40,43)/t35-,37+,39+/m0/s1
• InChIKey: LGDSSXUHXGWPFM-KZEYLSHBSA-N
• XLogP: 7.59
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.79
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[[2-[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (CID 6694182) is N-[[2-[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

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

The canonical SMILES for N-[[2-[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is O=C(NCc1ccccc1-c1ccc([C@@H]2O[C@H](CN3CCCCCCC3)C[C@H](c3ccc(CO)cc3)O2)cc1)c1ccccc1.

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

The InChIKey is LGDSSXUHXGWPFM-KZEYLSHBSA-N. The full InChI is InChI=1S/C39H44N2O4/c42-28-29-15-17-31(18-16-29)37-25-35(27-41-23-9-2-1-3-10-24-41)44-39(45-37)33-21-19-30(20-22-33)36-14-8-7-13-34(36)26-40-38(43)32-11-5-4-6-12-32/h4-8,11-22,35,37,39,42H,1-3,9-10,23-28H2,(H,40,43)/t35-,37+,39+/m0/s1.

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

N-[[2-[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide has a molecular weight of 604.79 g/mol, XLogP of 7.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is sourced from PubChem (CID 6694182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).