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

C30H35ClN2O4 — CID 6679728

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

1-[[(4S,6R)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-4-(4-chlorophenyl)piperidin-4-ol (PubChem CID 6679728) has the molecular formula C30H35ClN2O4 and a molecular weight of 523.07 g/mol. Its IUPAC name is 1-[[(4S,6R)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-4-(4-chlorophenyl)piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[[(4S,6R)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-4-(4-chlorophenyl)piperidin-4-ol
• PubChem CID: 6679728
• Molecular Formula: C30H35ClN2O4
• Molecular Weight: 523.07 g/mol
• Exact Mass: 522.23
• IUPAC Name: 1-[[(4S,6R)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)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[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C30H35ClN2O4/c31-26-11-9-25(10-12-26)30(35)13-15-33(16-14-30)19-27-17-28(23-5-3-22(20-34)4-6-23)37-29(36-27)24-7-1-21(18-32)2-8-24/h1-12,27-29,34-35H,13-20,32H2/t27-,28+,29?/m0/s1
• InChIKey: QZJOZPMSFLRLRL-POZJPKTBSA-N
• XLogP: 4.82
• TPSA: 88.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.07
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[[(4S,6R)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-4-(4-chlorophenyl)piperidin-4-ol (CID 6679728) is 1-[[(4S,6R)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-4-(4-chlorophenyl)piperidin-4-ol.

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

The canonical SMILES for 1-[[(4S,6R)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)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[C@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is QZJOZPMSFLRLRL-POZJPKTBSA-N. The full InChI is InChI=1S/C30H35ClN2O4/c31-26-11-9-25(10-12-26)30(35)13-15-33(16-14-30)19-27-17-28(23-5-3-22(20-34)4-6-23)37-29(36-27)24-7-1-21(18-32)2-8-24/h1-12,27-29,34-35H,13-20,32H2/t27-,28+,29?/m0/s1.

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

1-[[(4S,6R)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-4-(4-chlorophenyl)piperidin-4-ol has a molecular weight of 523.07 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(4S,6R)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-4-(4-chlorophenyl)piperidin-4-ol is sourced from PubChem (CID 6679728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).