1-benzyl-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea

C38H43N5O6 — CID 6686507

About 1-benzyl-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea

1-benzyl-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea (PubChem CID 6686507) has the molecular formula C38H43N5O6 and a molecular weight of 665.79 g/mol. Its IUPAC name is 1-benzyl-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
• PubChem CID: 6686507
• Molecular Formula: C38H43N5O6
• Molecular Weight: 665.79 g/mol
• Exact Mass: 665.32
• IUPAC Name: 1-benzyl-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
• SMILES: C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(CNC(=O)NCc3ccccc3)cc2)O[C@@H]1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
• InChI: InChI=1S/C38H43N5O6/c1-27-35(25-41-19-21-42(22-20-41)33-15-17-34(18-16-33)43(46)47)48-37(49-36(27)31-11-9-30(26-44)10-12-31)32-13-7-29(8-14-32)24-40-38(45)39-23-28-5-3-2-4-6-28/h2-18,27,35-37,44H,19-26H2,1H3,(H2,39,40,45)/t27-,35+,36?,37+/m0/s1
• InChIKey: SYTXFJQMBVKEJT-QTEGBPFXSA-N
• XLogP: 5.70
• TPSA: 129.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.79
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea?

The IUPAC name of 1-benzyl-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea (CID 6686507) is 1-benzyl-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea.

What is the SMILES notation for 1-benzyl-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea?

The canonical SMILES for 1-benzyl-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea is C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(CNC(=O)NCc3ccccc3)cc2)O[C@@H]1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1.

What is the InChIKey of 1-benzyl-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea?

The InChIKey is SYTXFJQMBVKEJT-QTEGBPFXSA-N. The full InChI is InChI=1S/C38H43N5O6/c1-27-35(25-41-19-21-42(22-20-41)33-15-17-34(18-16-33)43(46)47)48-37(49-36(27)31-11-9-30(26-44)10-12-31)32-13-7-29(8-14-32)24-40-38(45)39-23-28-5-3-2-4-6-28/h2-18,27,35-37,44H,19-26H2,1H3,(H2,39,40,45)/t27-,35+,36?,37+/m0/s1.

What are the key properties of 1-benzyl-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea?

1-benzyl-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea has a molecular weight of 665.79 g/mol, XLogP of 5.70, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea is sourced from PubChem (CID 6686507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).