[4-[(2S,4R,5R,6S)-2-(3-aminophenyl)-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol

C29H34N4O5 — CID 6686462

About [4-[(2S,4R,5R,6S)-2-(3-aminophenyl)-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol

[4-[(2S,4R,5R,6S)-2-(3-aminophenyl)-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 6686462) has the molecular formula C29H34N4O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is [4-[(2S,4R,5R,6S)-2-(3-aminophenyl)-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

• Compound Name: [4-[(2S,4R,5R,6S)-2-(3-aminophenyl)-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol
• PubChem CID: 6686462
• Molecular Formula: C29H34N4O5
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.25
• IUPAC Name: [4-[(2S,4R,5R,6S)-2-(3-aminophenyl)-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol
• SMILES: C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2cccc(N)c2)O[C@@H]1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
• InChI: InChI=1S/C29H34N4O5/c1-20-27(18-31-13-15-32(16-14-31)25-9-11-26(12-10-25)33(35)36)37-29(23-3-2-4-24(30)17-23)38-28(20)22-7-5-21(19-34)6-8-22/h2-12,17,20,27-29,34H,13-16,18-19,30H2,1H3/t20-,27+,28?,29+/m0/s1
• InChIKey: CSWPEDNKZVWCDK-VDHFQNMMSA-N
• XLogP: 4.28
• TPSA: 114.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	4.28
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': 'aniline', '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 [4-[(2S,4R,5R,6S)-2-(3-aminophenyl)-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol?

The IUPAC name of [4-[(2S,4R,5R,6S)-2-(3-aminophenyl)-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol (CID 6686462) is [4-[(2S,4R,5R,6S)-2-(3-aminophenyl)-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol.

What is the SMILES notation for [4-[(2S,4R,5R,6S)-2-(3-aminophenyl)-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol?

The canonical SMILES for [4-[(2S,4R,5R,6S)-2-(3-aminophenyl)-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol is C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2cccc(N)c2)O[C@@H]1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1.

What is the InChIKey of [4-[(2S,4R,5R,6S)-2-(3-aminophenyl)-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol?

The InChIKey is CSWPEDNKZVWCDK-VDHFQNMMSA-N. The full InChI is InChI=1S/C29H34N4O5/c1-20-27(18-31-13-15-32(16-14-31)25-9-11-26(12-10-25)33(35)36)37-29(23-3-2-4-24(30)17-23)38-28(20)22-7-5-21(19-34)6-8-22/h2-12,17,20,27-29,34H,13-16,18-19,30H2,1H3/t20-,27+,28?,29+/m0/s1.

What are the key properties of [4-[(2S,4R,5R,6S)-2-(3-aminophenyl)-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol?

[4-[(2S,4R,5R,6S)-2-(3-aminophenyl)-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 518.61 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S,4R,5R,6S)-2-(3-aminophenyl)-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 6686462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).