[4-[(2S,4R,5R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol

C30H36N2O3 — CID 6681615

About [4-[(2S,4R,5R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol

[4-[(2S,4R,5R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 6681615) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is [4-[(2S,4R,5R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

• Compound Name: [4-[(2S,4R,5R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol
• PubChem CID: 6681615
• Molecular Formula: C30H36N2O3
• Molecular Weight: 472.63 g/mol
• Exact Mass: 472.27
• IUPAC Name: [4-[(2S,4R,5R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol
• SMILES: C=CCN(C)C[C@H]1O[C@@H](c2cccc(-c3cccc(CN)c3)c2)OC(c2ccc(CO)cc2)[C@H]1C
• InChI: InChI=1S/C30H36N2O3/c1-4-15-32(3)19-28-21(2)29(24-13-11-22(20-33)12-14-24)35-30(34-28)27-10-6-9-26(17-27)25-8-5-7-23(16-25)18-31/h4-14,16-17,21,28-30,33H,1,15,18-20,31H2,2-3H3/t21-,28+,29?,30+/m0/s1
• InChIKey: HFKQBNCWMNDXFA-LTVBUBGTSA-N
• XLogP: 5.21
• TPSA: 67.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.63
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,4R,5R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol?

The IUPAC name of [4-[(2S,4R,5R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol (CID 6681615) is [4-[(2S,4R,5R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol.

What is the SMILES notation for [4-[(2S,4R,5R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol?

The canonical SMILES for [4-[(2S,4R,5R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol is C=CCN(C)C[C@H]1O[C@@H](c2cccc(-c3cccc(CN)c3)c2)OC(c2ccc(CO)cc2)[C@H]1C.

What is the InChIKey of [4-[(2S,4R,5R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol?

The InChIKey is HFKQBNCWMNDXFA-LTVBUBGTSA-N. The full InChI is InChI=1S/C30H36N2O3/c1-4-15-32(3)19-28-21(2)29(24-13-11-22(20-33)12-14-24)35-30(34-28)27-10-6-9-26(17-27)25-8-5-7-23(16-25)18-31/h4-14,16-17,21,28-30,33H,1,15,18-20,31H2,2-3H3/t21-,28+,29?,30+/m0/s1.

What are the key properties of [4-[(2S,4R,5R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol?

[4-[(2S,4R,5R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 472.63 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S,4R,5R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 6681615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).