[1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate

C35H42N2O6 — CID 4137838

About [1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate

[1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate (PubChem CID 4137838) has the molecular formula C35H42N2O6 and a molecular weight of 586.73 g/mol. Its IUPAC name is [1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
• PubChem CID: 4137838
• Molecular Formula: C35H42N2O6
• Molecular Weight: 586.73 g/mol
• Exact Mass: 586.30
• IUPAC Name: [1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
• SMILES: CC(=O)OC(C)C(=O)NCc1cccc(-c2ccc(C3OC(CN4CCCCC4)CC(c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C35H42N2O6/c1-24(41-25(2)39)34(40)36-21-27-7-6-8-31(19-27)28-13-15-30(16-14-28)35-42-32(22-37-17-4-3-5-18-37)20-33(43-35)29-11-9-26(23-38)10-12-29/h6-16,19,24,32-33,35,38H,3-5,17-18,20-23H2,1-2H3,(H,36,40)
• InChIKey: IWVOBKQSHUOUSX-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.73
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate (CID 4137838) is [1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate.

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

The canonical SMILES for [1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate is CC(=O)OC(C)C(=O)NCc1cccc(-c2ccc(C3OC(CN4CCCCC4)CC(c4ccc(CO)cc4)O3)cc2)c1.

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

The InChIKey is IWVOBKQSHUOUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2O6/c1-24(41-25(2)39)34(40)36-21-27-7-6-8-31(19-27)28-13-15-30(16-14-28)35-42-32(22-37-17-4-3-5-18-37)20-33(43-35)29-11-9-26(23-38)10-12-29/h6-16,19,24,32-33,35,38H,3-5,17-18,20-23H2,1-2H3,(H,36,40).

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

[1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate has a molecular weight of 586.73 g/mol, XLogP of 5.45, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 4137838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).