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

C25H33N3O5 — CID 6679806

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

1-ethyl-3-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 6679806) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-ethyl-3-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea
• PubChem CID: 6679806
• Molecular Formula: C25H33N3O5
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.24
• IUPAC Name: 1-ethyl-3-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea
• SMILES: CCNC(=O)Nc1cccc(C2O[C@H](CN3CC[C@@H](O)C3)C[C@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C25H33N3O5/c1-2-26-25(31)27-20-5-3-4-19(12-20)24-32-22(15-28-11-10-21(30)14-28)13-23(33-24)18-8-6-17(16-29)7-9-18/h3-9,12,21-24,29-30H,2,10-11,13-16H2,1H3,(H2,26,27,31)/t21-,22+,23-,24?/m1/s1
• InChIKey: WACMZBYYFACZPT-VDNRPAQBSA-N
• XLogP: 2.93
• TPSA: 103.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea (CID 6679806) is 1-ethyl-3-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea.

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

The canonical SMILES for 1-ethyl-3-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea is CCNC(=O)Nc1cccc(C2O[C@H](CN3CC[C@@H](O)C3)C[C@H](c3ccc(CO)cc3)O2)c1.

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

The InChIKey is WACMZBYYFACZPT-VDNRPAQBSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-2-26-25(31)27-20-5-3-4-19(12-20)24-32-22(15-28-11-10-21(30)14-28)13-23(33-24)18-8-6-17(16-29)7-9-18/h3-9,12,21-24,29-30H,2,10-11,13-16H2,1H3,(H2,26,27,31)/t21-,22+,23-,24?/m1/s1.

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

1-ethyl-3-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea has a molecular weight of 455.56 g/mol, XLogP of 2.93, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea is sourced from PubChem (CID 6679806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).