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

C36H39N5O6 — CID 6707129

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

1-benzyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 6707129) has the molecular formula C36H39N5O6 and a molecular weight of 637.74 g/mol. Its IUPAC name is 1-benzyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea
• PubChem CID: 6707129
• Molecular Formula: C36H39N5O6
• Molecular Weight: 637.74 g/mol
• Exact Mass: 637.29
• IUPAC Name: 1-benzyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea
• SMILES: O=C(NCc1ccccc1)Nc1ccc([C@@H]2O[C@H](CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C36H39N5O6/c42-25-27-6-8-28(9-7-27)34-22-33(24-39-18-20-40(21-19-39)31-14-16-32(17-15-31)41(44)45)46-35(47-34)29-10-12-30(13-11-29)38-36(43)37-23-26-4-2-1-3-5-26/h1-17,33-35,42H,18-25H2,(H2,37,38,43)/t33-,34+,35+/m0/s1
• InChIKey: AEFSLAPBOOWMJA-BMPTZRATSA-N
• XLogP: 5.78
• TPSA: 129.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.74
LogP ≤ 5	5.78
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,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea?

The IUPAC name of 1-benzyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea (CID 6707129) is 1-benzyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea.

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

The canonical SMILES for 1-benzyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea is O=C(NCc1ccccc1)Nc1ccc([C@@H]2O[C@H](CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C[C@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is AEFSLAPBOOWMJA-BMPTZRATSA-N. The full InChI is InChI=1S/C36H39N5O6/c42-25-27-6-8-28(9-7-27)34-22-33(24-39-18-20-40(21-19-39)31-14-16-32(17-15-31)41(44)45)46-35(47-34)29-10-12-30(13-11-29)38-36(43)37-23-26-4-2-1-3-5-26/h1-17,33-35,42H,18-25H2,(H2,37,38,43)/t33-,34+,35+/m0/s1.

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

1-benzyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea has a molecular weight of 637.74 g/mol, XLogP of 5.78, 10 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,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea is sourced from PubChem (CID 6707129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).