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

C44H48N4O4 — CID 6702575

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

1-benzyl-3-[[3-[3-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 6702575) has the molecular formula C44H48N4O4 and a molecular weight of 696.89 g/mol. Its IUPAC name is 1-benzyl-3-[[3-[3-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[[3-[3-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• PubChem CID: 6702575
• Molecular Formula: C44H48N4O4
• Molecular Weight: 696.89 g/mol
• Exact Mass: 696.37
• IUPAC Name: 1-benzyl-3-[[3-[3-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• SMILES: O=C(NCc1ccccc1)NCc1cccc(-c2cccc([C@H]3O[C@@H](CN4CCN(Cc5ccccc5)CC4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C44H48N4O4/c49-32-35-17-19-37(20-18-35)42-27-41(31-48-23-21-47(22-24-48)30-34-11-5-2-6-12-34)51-43(52-42)40-16-8-15-39(26-40)38-14-7-13-36(25-38)29-46-44(50)45-28-33-9-3-1-4-10-33/h1-20,25-26,41-43,49H,21-24,27-32H2,(H2,45,46,50)/t41-,42+,43+/m1/s1
• InChIKey: ROGYVBUXIATYGG-PYHIYFCPSA-N
• XLogP: 7.21
• TPSA: 86.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.89
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-3-[[3-[3-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 6702575) is 1-benzyl-3-[[3-[3-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

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

The canonical SMILES for 1-benzyl-3-[[3-[3-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is O=C(NCc1ccccc1)NCc1cccc(-c2cccc([C@H]3O[C@@H](CN4CCN(Cc5ccccc5)CC4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1.

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

The InChIKey is ROGYVBUXIATYGG-PYHIYFCPSA-N. The full InChI is InChI=1S/C44H48N4O4/c49-32-35-17-19-37(20-18-35)42-27-41(31-48-23-21-47(22-24-48)30-34-11-5-2-6-12-34)51-43(52-42)40-16-8-15-39(26-40)38-14-7-13-36(25-38)29-46-44(50)45-28-33-9-3-1-4-10-33/h1-20,25-26,41-43,49H,21-24,27-32H2,(H2,45,46,50)/t41-,42+,43+/m1/s1.

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

1-benzyl-3-[[3-[3-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 696.89 g/mol, XLogP of 7.21, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[[3-[3-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 6702575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).