5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid

C33H38N4O8 — CID 4199143

About 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid

5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (PubChem CID 4199143) has the molecular formula C33H38N4O8 and a molecular weight of 618.69 g/mol. Its IUPAC name is 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
• PubChem CID: 4199143
• Molecular Formula: C33H38N4O8
• Molecular Weight: 618.69 g/mol
• Exact Mass: 618.27
• IUPAC Name: 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
• SMILES: O=C(O)CCCC(=O)Nc1ccc(C2OC(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CC(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C33H38N4O8/c38-22-23-4-6-24(7-5-23)30-20-29(21-35-16-18-36(19-17-35)27-12-14-28(15-13-27)37(42)43)44-33(45-30)25-8-10-26(11-9-25)34-31(39)2-1-3-32(40)41/h4-15,29-30,33,38H,1-3,16-22H2,(H,34,39)(H,40,41)
• InChIKey: VIDZLKZNFYWTHM-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 154.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.69
LogP ≤ 5	4.65
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 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?

The IUPAC name of 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (CID 4199143) is 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?

The canonical SMILES for 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is O=C(O)CCCC(=O)Nc1ccc(C2OC(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CC(c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?

The InChIKey is VIDZLKZNFYWTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O8/c38-22-23-4-6-24(7-5-23)30-20-29(21-35-16-18-36(19-17-35)27-12-14-28(15-13-27)37(42)43)44-33(45-30)25-8-10-26(11-9-25)34-31(39)2-1-3-32(40)41/h4-15,29-30,33,38H,1-3,16-22H2,(H,34,39)(H,40,41).

What are the key properties of 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?

5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid has a molecular weight of 618.69 g/mol, XLogP of 4.65, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 4199143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).