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

C34H39ClN2O7 — CID 6703350

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

[(2S)-1-[3-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate (PubChem CID 6703350) has the molecular formula C34H39ClN2O7 and a molecular weight of 623.15 g/mol. Its IUPAC name is [(2S)-1-[3-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S)-1-[3-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
• PubChem CID: 6703350
• Molecular Formula: C34H39ClN2O7
• Molecular Weight: 623.15 g/mol
• Exact Mass: 622.24
• IUPAC Name: [(2S)-1-[3-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
• SMILES: CC(=O)O[C@@H](C)C(=O)Nc1cccc([C@H]2O[C@@H](CN3CCC(O)(c4ccc(Cl)cc4)CC3)C[C@@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C34H39ClN2O7/c1-22(42-23(2)39)32(40)36-29-5-3-4-26(18-29)33-43-30(19-31(44-33)25-8-6-24(21-38)7-9-25)20-37-16-14-34(41,15-17-37)27-10-12-28(35)13-11-27/h3-13,18,22,30-31,33,38,41H,14-17,19-21H2,1-2H3,(H,36,40)/t22-,30+,31-,33-/m0/s1
• InChIKey: JYTKQCAFCOVDDJ-SKJZMYPQSA-N
• XLogP: 5.25
• TPSA: 117.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.15
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-[3-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate (CID 6703350) is [(2S)-1-[3-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate.

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

The canonical SMILES for [(2S)-1-[3-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate is CC(=O)O[C@@H](C)C(=O)Nc1cccc([C@H]2O[C@@H](CN3CCC(O)(c4ccc(Cl)cc4)CC3)C[C@@H](c3ccc(CO)cc3)O2)c1.

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

The InChIKey is JYTKQCAFCOVDDJ-SKJZMYPQSA-N. The full InChI is InChI=1S/C34H39ClN2O7/c1-22(42-23(2)39)32(40)36-29-5-3-4-26(18-29)33-43-30(19-31(44-33)25-8-6-24(21-38)7-9-25)20-37-16-14-34(41,15-17-37)27-10-12-28(35)13-11-27/h3-13,18,22,30-31,33,38,41H,14-17,19-21H2,1-2H3,(H,36,40)/t22-,30+,31-,33-/m0/s1.

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

[(2S)-1-[3-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate has a molecular weight of 623.15 g/mol, XLogP of 5.25, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[3-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 6703350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).