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

C36H39ClN2O4 — CID 6681048

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

1-[[(4S,5S,6R)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methyl]-4-(4-chlorophenyl)piperidin-4-ol (PubChem CID 6681048) has the molecular formula C36H39ClN2O4 and a molecular weight of 599.17 g/mol. Its IUPAC name is 1-[[(4S,5S,6R)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methyl]-4-(4-chlorophenyl)piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[[(4S,5S,6R)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methyl]-4-(4-chlorophenyl)piperidin-4-ol
• PubChem CID: 6681048
• Molecular Formula: C36H39ClN2O4
• Molecular Weight: 599.17 g/mol
• Exact Mass: 598.26
• IUPAC Name: 1-[[(4S,5S,6R)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methyl]-4-(4-chlorophenyl)piperidin-4-ol
• SMILES: NCc1ccc(C2O[C@H](CN3CCC(O)(c4ccc(Cl)cc4)CC3)[C@@H](c3ccccc3)[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C36H39ClN2O4/c37-31-16-14-30(15-17-31)36(41)18-20-39(21-19-36)23-32-33(27-4-2-1-3-5-27)34(28-10-8-26(24-40)9-11-28)43-35(42-32)29-12-6-25(22-38)7-13-29/h1-17,32-35,40-41H,18-24,38H2/t32-,33-,34+,35?/m1/s1
• InChIKey: SPSOUQSRRFSTTD-ANDILNNCSA-N
• XLogP: 6.21
• TPSA: 88.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.17
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[[(4S,5S,6R)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methyl]-4-(4-chlorophenyl)piperidin-4-ol (CID 6681048) is 1-[[(4S,5S,6R)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methyl]-4-(4-chlorophenyl)piperidin-4-ol.

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

The canonical SMILES for 1-[[(4S,5S,6R)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methyl]-4-(4-chlorophenyl)piperidin-4-ol is NCc1ccc(C2O[C@H](CN3CCC(O)(c4ccc(Cl)cc4)CC3)[C@@H](c3ccccc3)[C@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is SPSOUQSRRFSTTD-ANDILNNCSA-N. The full InChI is InChI=1S/C36H39ClN2O4/c37-31-16-14-30(15-17-31)36(41)18-20-39(21-19-36)23-32-33(27-4-2-1-3-5-27)34(28-10-8-26(24-40)9-11-28)43-35(42-32)29-12-6-25(22-38)7-13-29/h1-17,32-35,40-41H,18-24,38H2/t32-,33-,34+,35?/m1/s1.

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

1-[[(4S,5S,6R)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methyl]-4-(4-chlorophenyl)piperidin-4-ol has a molecular weight of 599.17 g/mol, XLogP of 6.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(4S,5S,6R)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methyl]-4-(4-chlorophenyl)piperidin-4-ol is sourced from PubChem (CID 6681048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).