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

C24H30N2O5 — CID 6698960

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

N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]acetamide (PubChem CID 6698960) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]acetamide
• PubChem CID: 6698960
• Molecular Formula: C24H30N2O5
• Molecular Weight: 426.51 g/mol
• Exact Mass: 426.22
• IUPAC Name: N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc([C@H]2O[C@@H](CN3CC[C@H](O)C3)C[C@@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C24H30N2O5/c1-16(28)25-20-4-2-3-19(11-20)24-30-22(14-26-10-9-21(29)13-26)12-23(31-24)18-7-5-17(15-27)6-8-18/h2-8,11,21-24,27,29H,9-10,12-15H2,1H3,(H,25,28)/t21-,22+,23-,24-/m0/s1
• InChIKey: YZGXEZNNKANVSR-KIHHCIJBSA-N
• XLogP: 2.75
• TPSA: 91.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.51
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]acetamide (CID 6698960) is N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]acetamide.

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

The canonical SMILES for N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]acetamide is CC(=O)Nc1cccc([C@H]2O[C@@H](CN3CC[C@H](O)C3)C[C@@H](c3ccc(CO)cc3)O2)c1.

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

The InChIKey is YZGXEZNNKANVSR-KIHHCIJBSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-16(28)25-20-4-2-3-19(11-20)24-30-22(14-26-10-9-21(29)13-26)12-23(31-24)18-7-5-17(15-27)6-8-18/h2-8,11,21-24,27,29H,9-10,12-15H2,1H3,(H,25,28)/t21-,22+,23-,24-/m0/s1.

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

N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]acetamide has a molecular weight of 426.51 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]acetamide is sourced from PubChem (CID 6698960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).