1-[[2-[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]phenyl]methyl]-3-(4-phenoxyphenyl)urea

C49H49N5O7 — CID 6686551

About 1-[[2-[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]phenyl]methyl]-3-(4-phenoxyphenyl)urea

1-[[2-[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]phenyl]methyl]-3-(4-phenoxyphenyl)urea (PubChem CID 6686551) has the molecular formula C49H49N5O7 and a molecular weight of 819.96 g/mol. Its IUPAC name is 1-[[2-[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]phenyl]methyl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[[2-[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]phenyl]methyl]-3-(4-phenoxyphenyl)urea
• PubChem CID: 6686551
• Molecular Formula: C49H49N5O7
• Molecular Weight: 819.96 g/mol
• Exact Mass: 819.36
• IUPAC Name: 1-[[2-[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]phenyl]methyl]-3-(4-phenoxyphenyl)urea
• SMILES: C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(-c3ccccc3CNC(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)O[C@@H]1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
• InChI: InChI=1S/C49H49N5O7/c1-34-46(32-52-27-29-53(30-28-52)41-21-23-42(24-22-41)54(57)58)60-48(61-47(34)37-13-11-35(33-55)12-14-37)38-17-15-36(16-18-38)45-10-6-5-7-39(45)31-50-49(56)51-40-19-25-44(26-20-40)59-43-8-3-2-4-9-43/h2-26,34,46-48,55H,27-33H2,1H3,(H2,50,51,56)/t34-,46+,47?,48+/m0/s1
• InChIKey: VFHCKLSPMJMKTQ-BWETWMHYSA-N
• XLogP: 9.48
• TPSA: 138.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.96
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[[2-[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]phenyl]methyl]-3-(4-phenoxyphenyl)urea?

The IUPAC name of 1-[[2-[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]phenyl]methyl]-3-(4-phenoxyphenyl)urea (CID 6686551) is 1-[[2-[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]phenyl]methyl]-3-(4-phenoxyphenyl)urea.

What is the SMILES notation for 1-[[2-[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]phenyl]methyl]-3-(4-phenoxyphenyl)urea?

The canonical SMILES for 1-[[2-[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]phenyl]methyl]-3-(4-phenoxyphenyl)urea is C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(-c3ccccc3CNC(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)O[C@@H]1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1.

What is the InChIKey of 1-[[2-[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]phenyl]methyl]-3-(4-phenoxyphenyl)urea?

The InChIKey is VFHCKLSPMJMKTQ-BWETWMHYSA-N. The full InChI is InChI=1S/C49H49N5O7/c1-34-46(32-52-27-29-53(30-28-52)41-21-23-42(24-22-41)54(57)58)60-48(61-47(34)37-13-11-35(33-55)12-14-37)38-17-15-36(16-18-38)45-10-6-5-7-39(45)31-50-49(56)51-40-19-25-44(26-20-40)59-43-8-3-2-4-9-43/h2-26,34,46-48,55H,27-33H2,1H3,(H2,50,51,56)/t34-,46+,47?,48+/m0/s1.

What are the key properties of 1-[[2-[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]phenyl]methyl]-3-(4-phenoxyphenyl)urea?

1-[[2-[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]phenyl]methyl]-3-(4-phenoxyphenyl)urea has a molecular weight of 819.96 g/mol, XLogP of 9.48, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[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]phenyl]methyl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 6686551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).