[4-[(2S,4R,6S)-2-(3-aminophenyl)-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol

C28H38N2O3 — CID 6695762

About [4-[(2S,4R,6S)-2-(3-aminophenyl)-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol

[4-[(2S,4R,6S)-2-(3-aminophenyl)-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 6695762) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is [4-[(2S,4R,6S)-2-(3-aminophenyl)-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

• Compound Name: [4-[(2S,4R,6S)-2-(3-aminophenyl)-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol
• PubChem CID: 6695762
• Molecular Formula: C28H38N2O3
• Molecular Weight: 450.62 g/mol
• Exact Mass: 450.29
• IUPAC Name: [4-[(2S,4R,6S)-2-(3-aminophenyl)-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol
• SMILES: CC1(C)CC2CC(C)(CN2C[C@@H]2C[C@H](c3ccc(CO)cc3)O[C@H](c3cccc(N)c3)O2)C1
• InChI: InChI=1S/C28H38N2O3/c1-27(2)13-23-14-28(3,17-27)18-30(23)15-24-12-25(20-9-7-19(16-31)8-10-20)33-26(32-24)21-5-4-6-22(29)11-21/h4-11,23-26,31H,12-18,29H2,1-3H3/t23?,24-,25+,26+,28?/m0/s1
• InChIKey: SMNXLZPMFLFEDT-OTLCGNIASA-N
• XLogP: 5.21
• TPSA: 67.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.62
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,4R,6S)-2-(3-aminophenyl)-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol?

The IUPAC name of [4-[(2S,4R,6S)-2-(3-aminophenyl)-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol (CID 6695762) is [4-[(2S,4R,6S)-2-(3-aminophenyl)-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol.

What is the SMILES notation for [4-[(2S,4R,6S)-2-(3-aminophenyl)-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol?

The canonical SMILES for [4-[(2S,4R,6S)-2-(3-aminophenyl)-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol is CC1(C)CC2CC(C)(CN2C[C@@H]2C[C@H](c3ccc(CO)cc3)O[C@H](c3cccc(N)c3)O2)C1.

What is the InChIKey of [4-[(2S,4R,6S)-2-(3-aminophenyl)-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol?

The InChIKey is SMNXLZPMFLFEDT-OTLCGNIASA-N. The full InChI is InChI=1S/C28H38N2O3/c1-27(2)13-23-14-28(3,17-27)18-30(23)15-24-12-25(20-9-7-19(16-31)8-10-20)33-26(32-24)21-5-4-6-22(29)11-21/h4-11,23-26,31H,12-18,29H2,1-3H3/t23?,24-,25+,26+,28?/m0/s1.

What are the key properties of [4-[(2S,4R,6S)-2-(3-aminophenyl)-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol?

[4-[(2S,4R,6S)-2-(3-aminophenyl)-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 450.62 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S,4R,6S)-2-(3-aminophenyl)-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 6695762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).