[1-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate

C41H45ClN2O7 — CID 4147538

About [1-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate

[1-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate (PubChem CID 4147538) has the molecular formula C41H45ClN2O7 and a molecular weight of 713.27 g/mol. Its IUPAC name is [1-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [1-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
• PubChem CID: 4147538
• Molecular Formula: C41H45ClN2O7
• Molecular Weight: 713.27 g/mol
• Exact Mass: 712.29
• IUPAC Name: [1-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
• SMILES: CC(=O)OC(C)C(=O)NCc1ccc(C2OC(CN3CCC(O)(c4ccc(Cl)cc4)CC3)C(c3ccccc3)C(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C41H45ClN2O7/c1-27(49-28(2)46)39(47)43-24-29-8-14-33(15-9-29)40-50-36(25-44-22-20-41(48,21-23-44)34-16-18-35(42)19-17-34)37(31-6-4-3-5-7-31)38(51-40)32-12-10-30(26-45)11-13-32/h3-19,27,36-38,40,45,48H,20-26H2,1-2H3,(H,43,47)
• InChIKey: PWWOFWVYMWBGCS-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 117.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.27
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?

The IUPAC name of [1-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate (CID 4147538) is [1-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate.

What is the SMILES notation for [1-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?

The canonical SMILES for [1-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate is CC(=O)OC(C)C(=O)NCc1ccc(C2OC(CN3CCC(O)(c4ccc(Cl)cc4)CC3)C(c3ccccc3)C(c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of [1-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?

The InChIKey is PWWOFWVYMWBGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45ClN2O7/c1-27(49-28(2)46)39(47)43-24-29-8-14-33(15-9-29)40-50-36(25-44-22-20-41(48,21-23-44)34-16-18-35(42)19-17-34)37(31-6-4-3-5-7-31)38(51-40)32-12-10-30(26-45)11-13-32/h3-19,27,36-38,40,45,48H,20-26H2,1-2H3,(H,43,47).

What are the key properties of [1-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?

[1-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate has a molecular weight of 713.27 g/mol, XLogP of 6.32, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 4147538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).