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

C37H41N5O6 — CID 6703279

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

1-benzyl-3-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea (PubChem CID 6703279) has the molecular formula C37H41N5O6 and a molecular weight of 651.76 g/mol. Its IUPAC name is 1-benzyl-3-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
• PubChem CID: 6703279
• Molecular Formula: C37H41N5O6
• Molecular Weight: 651.76 g/mol
• Exact Mass: 651.31
• IUPAC Name: 1-benzyl-3-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
• SMILES: O=C(NCc1ccccc1)NCc1ccc([C@H]2O[C@@H](CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C37H41N5O6/c43-26-29-8-10-30(11-9-29)35-22-34(25-40-18-20-41(21-19-40)32-14-16-33(17-15-32)42(45)46)47-36(48-35)31-12-6-28(7-13-31)24-39-37(44)38-23-27-4-2-1-3-5-27/h1-17,34-36,43H,18-26H2,(H2,38,39,44)/t34-,35+,36+/m1/s1
• InChIKey: FKIDXVZROGWKGH-SBPNQFBHSA-N
• XLogP: 5.45
• TPSA: 129.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.76
LogP ≤ 5	5.45
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-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea?

The IUPAC name of 1-benzyl-3-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea (CID 6703279) is 1-benzyl-3-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-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-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea?

The canonical SMILES for 1-benzyl-3-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea is O=C(NCc1ccccc1)NCc1ccc([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-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea?

The InChIKey is FKIDXVZROGWKGH-SBPNQFBHSA-N. The full InChI is InChI=1S/C37H41N5O6/c43-26-29-8-10-30(11-9-29)35-22-34(25-40-18-20-41(21-19-40)32-14-16-33(17-15-32)42(45)46)47-36(48-35)31-12-6-28(7-13-31)24-39-37(44)38-23-27-4-2-1-3-5-27/h1-17,34-36,43H,18-26H2,(H2,38,39,44)/t34-,35+,36+/m1/s1.

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

1-benzyl-3-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea has a molecular weight of 651.76 g/mol, XLogP of 5.45, 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-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea is sourced from PubChem (CID 6703279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).