1-[[(2S,4S,5R,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-4-(4-chlorophenyl)piperidin-4-ol

C37H41ClN2O4 — CID 6686669

About 1-[[(2S,4S,5R,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-4-(4-chlorophenyl)piperidin-4-ol

1-[[(2S,4S,5R,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-4-(4-chlorophenyl)piperidin-4-ol (PubChem CID 6686669) has the molecular formula C37H41ClN2O4 and a molecular weight of 613.20 g/mol. Its IUPAC name is 1-[[(2S,4S,5R,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-4-(4-chlorophenyl)piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[[(2S,4S,5R,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-4-(4-chlorophenyl)piperidin-4-ol
• PubChem CID: 6686669
• Molecular Formula: C37H41ClN2O4
• Molecular Weight: 613.20 g/mol
• Exact Mass: 612.28
• IUPAC Name: 1-[[(2S,4S,5R,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-4-(4-chlorophenyl)piperidin-4-ol
• SMILES: C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2cccc(-c3cccc(CN)c3)c2)O[C@@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C37H41ClN2O4/c1-25-34(23-40-18-16-37(42,17-19-40)32-12-14-33(38)15-13-32)43-36(44-35(25)28-10-8-26(24-41)9-11-28)31-7-3-6-30(21-31)29-5-2-4-27(20-29)22-39/h2-15,20-21,25,34-36,41-42H,16-19,22-24,39H2,1H3/t25-,34+,35?,36+/m0/s1
• InChIKey: RZCLQPZEOAPEGA-ODJQXFFFSA-N
• XLogP: 6.73
• TPSA: 88.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.20
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[[(2S,4S,5R,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-4-(4-chlorophenyl)piperidin-4-ol (CID 6686669) is 1-[[(2S,4S,5R,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-4-(4-chlorophenyl)piperidin-4-ol.

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

The canonical SMILES for 1-[[(2S,4S,5R,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-4-(4-chlorophenyl)piperidin-4-ol is C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2cccc(-c3cccc(CN)c3)c2)O[C@@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1.

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

The InChIKey is RZCLQPZEOAPEGA-ODJQXFFFSA-N. The full InChI is InChI=1S/C37H41ClN2O4/c1-25-34(23-40-18-16-37(42,17-19-40)32-12-14-33(38)15-13-32)43-36(44-35(25)28-10-8-26(24-41)9-11-28)31-7-3-6-30(21-31)29-5-2-4-27(20-29)22-39/h2-15,20-21,25,34-36,41-42H,16-19,22-24,39H2,1H3/t25-,34+,35?,36+/m0/s1.

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

1-[[(2S,4S,5R,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-4-(4-chlorophenyl)piperidin-4-ol has a molecular weight of 613.20 g/mol, XLogP of 6.73, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S,4S,5R,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-4-(4-chlorophenyl)piperidin-4-ol is sourced from PubChem (CID 6686669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).