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

C34H37N3O4 — CID 6695457

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

N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide (PubChem CID 6695457) has the molecular formula C34H37N3O4 and a molecular weight of 551.69 g/mol. Its IUPAC name is N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide
• PubChem CID: 6695457
• Molecular Formula: C34H37N3O4
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.28
• IUPAC Name: N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide
• SMILES: CN(CCc1ccccn1)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(CNC(=O)c3ccccc3)cc2)O1
• InChI: InChI=1S/C34H37N3O4/c1-37(20-18-30-9-5-6-19-35-30)23-31-21-32(27-14-12-26(24-38)13-15-27)41-34(40-31)29-16-10-25(11-17-29)22-36-33(39)28-7-3-2-4-8-28/h2-17,19,31-32,34,38H,18,20-24H2,1H3,(H,36,39)/t31-,32+,34+/m0/s1
• InChIKey: DGPYKXQOOCGGJZ-VOTWKOMSSA-N
• XLogP: 5.22
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide (CID 6695457) is N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide.

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

The canonical SMILES for N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide is CN(CCc1ccccn1)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(CNC(=O)c3ccccc3)cc2)O1.

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

The InChIKey is DGPYKXQOOCGGJZ-VOTWKOMSSA-N. The full InChI is InChI=1S/C34H37N3O4/c1-37(20-18-30-9-5-6-19-35-30)23-31-21-32(27-14-12-26(24-38)13-15-27)41-34(40-31)29-16-10-25(11-17-29)22-36-33(39)28-7-3-2-4-8-28/h2-17,19,31-32,34,38H,18,20-24H2,1H3,(H,36,39)/t31-,32+,34+/m0/s1.

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

N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide has a molecular weight of 551.69 g/mol, XLogP of 5.22, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide is sourced from PubChem (CID 6695457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).