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

C42H42N4O6 — CID 6703305

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

N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (PubChem CID 6703305) has the molecular formula C42H42N4O6 and a molecular weight of 698.82 g/mol. Its IUPAC name is N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• PubChem CID: 6703305
• Molecular Formula: C42H42N4O6
• Molecular Weight: 698.82 g/mol
• Exact Mass: 698.31
• IUPAC Name: N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• SMILES: O=C(NCc1ccccc1-c1ccc([C@H]2O[C@@H](CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C[C@@H](c3ccc(CO)cc3)O2)cc1)c1ccccc1
• InChI: InChI=1S/C42H42N4O6/c47-29-30-10-12-32(13-11-30)40-26-38(28-44-22-24-45(25-23-44)36-18-20-37(21-19-36)46(49)50)51-42(52-40)34-16-14-31(15-17-34)39-9-5-4-8-35(39)27-43-41(48)33-6-2-1-3-7-33/h1-21,38,40,42,47H,22-29H2,(H,43,48)/t38-,40+,42+/m1/s1
• InChIKey: RQXIYPLOKMGXFG-ZPLFKMOLSA-N
• XLogP: 7.05
• TPSA: 117.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.82
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
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 N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?

The IUPAC name of N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (CID 6703305) is N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

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

The canonical SMILES for N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is O=C(NCc1ccccc1-c1ccc([C@H]2O[C@@H](CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C[C@@H](c3ccc(CO)cc3)O2)cc1)c1ccccc1.

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

The InChIKey is RQXIYPLOKMGXFG-ZPLFKMOLSA-N. The full InChI is InChI=1S/C42H42N4O6/c47-29-30-10-12-32(13-11-30)40-26-38(28-44-22-24-45(25-23-44)36-18-20-37(21-19-36)46(49)50)51-42(52-40)34-16-14-31(15-17-34)39-9-5-4-8-35(39)27-43-41(48)33-6-2-1-3-7-33/h1-21,38,40,42,47H,22-29H2,(H,43,48)/t38-,40+,42+/m1/s1.

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

N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide has a molecular weight of 698.82 g/mol, XLogP of 7.05, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is sourced from PubChem (CID 6703305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).