1-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea

C43H45N3O5 — CID 6693340

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

1-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea (PubChem CID 6693340) has the molecular formula C43H45N3O5 and a molecular weight of 683.85 g/mol. Its IUPAC name is 1-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
• PubChem CID: 6693340
• Molecular Formula: C43H45N3O5
• Molecular Weight: 683.85 g/mol
• Exact Mass: 683.34
• IUPAC Name: 1-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
• SMILES: O=C(NCc1cccc(-c2cccc([C@@H]3O[C@H](CN4CCCCC4)C[C@H](c4ccc(CO)cc4)O3)c2)c1)Nc1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C43H45N3O5/c47-30-31-15-17-33(18-16-31)41-27-40(29-46-23-5-2-6-24-46)50-42(51-41)36-12-8-11-35(26-36)34-10-7-9-32(25-34)28-44-43(48)45-37-19-21-39(22-20-37)49-38-13-3-1-4-14-38/h1,3-4,7-22,25-26,40-42,47H,2,5-6,23-24,27-30H2,(H2,44,45,48)/t40-,41+,42+/m0/s1
• InChIKey: SOPFWTBKAUQKHY-FEWNNGCESA-N
• XLogP: 8.99
• TPSA: 92.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.85
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea (CID 6693340) is 1-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea.

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

The canonical SMILES for 1-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea is O=C(NCc1cccc(-c2cccc([C@@H]3O[C@H](CN4CCCCC4)C[C@H](c4ccc(CO)cc4)O3)c2)c1)Nc1ccc(Oc2ccccc2)cc1.

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

The InChIKey is SOPFWTBKAUQKHY-FEWNNGCESA-N. The full InChI is InChI=1S/C43H45N3O5/c47-30-31-15-17-33(18-16-31)41-27-40(29-46-23-5-2-6-24-46)50-42(51-41)36-12-8-11-35(26-36)34-10-7-9-32(25-34)28-44-43(48)45-37-19-21-39(22-20-37)49-38-13-3-1-4-14-38/h1,3-4,7-22,25-26,40-42,47H,2,5-6,23-24,27-30H2,(H2,44,45,48)/t40-,41+,42+/m0/s1.

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

1-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea has a molecular weight of 683.85 g/mol, XLogP of 8.99, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 6693340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).