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

C37H43N3O3 — CID 6691495

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

[4-[(2R,4S,5S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(4-benzylpiperazin-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 6691495) has the molecular formula C37H43N3O3 and a molecular weight of 577.77 g/mol. Its IUPAC name is [4-[(2R,4S,5S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(4-benzylpiperazin-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

• Compound Name: [4-[(2R,4S,5S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(4-benzylpiperazin-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
• PubChem CID: 6691495
• Molecular Formula: C37H43N3O3
• Molecular Weight: 577.77 g/mol
• Exact Mass: 577.33
• IUPAC Name: [4-[(2R,4S,5S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(4-benzylpiperazin-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
• SMILES: C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2cccc(-c3cccc(CN)c3)c2)O[C@H]1CN1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C37H43N3O3/c1-27-35(25-40-19-17-39(18-20-40)24-28-7-3-2-4-8-28)42-37(43-36(27)31-15-13-29(26-41)14-16-31)34-12-6-11-33(22-34)32-10-5-9-30(21-32)23-38/h2-16,21-22,27,35-37,41H,17-20,23-26,38H2,1H3/t27-,35+,36?,37+/m1/s1
• InChIKey: RBARSLKDPGJNKY-CYQMTUHFSA-N
• XLogP: 5.91
• TPSA: 71.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.77
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [4-[(2R,4S,5S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(4-benzylpiperazin-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol (CID 6691495) is [4-[(2R,4S,5S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(4-benzylpiperazin-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol.

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

The canonical SMILES for [4-[(2R,4S,5S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(4-benzylpiperazin-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol is C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2cccc(-c3cccc(CN)c3)c2)O[C@H]1CN1CCN(Cc2ccccc2)CC1.

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

The InChIKey is RBARSLKDPGJNKY-CYQMTUHFSA-N. The full InChI is InChI=1S/C37H43N3O3/c1-27-35(25-40-19-17-39(18-20-40)24-28-7-3-2-4-8-28)42-37(43-36(27)31-15-13-29(26-41)14-16-31)34-12-6-11-33(22-34)32-10-5-9-30(21-32)23-38/h2-16,21-22,27,35-37,41H,17-20,23-26,38H2,1H3/t27-,35+,36?,37+/m1/s1.

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

[4-[(2R,4S,5S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(4-benzylpiperazin-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 577.77 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2R,4S,5S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(4-benzylpiperazin-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 6691495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).