[1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate

C36H44N2O7 — CID 3565366

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

[1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate (PubChem CID 3565366) has the molecular formula C36H44N2O7 and a molecular weight of 616.75 g/mol. Its IUPAC name is [1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-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-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
• PubChem CID: 3565366
• Molecular Formula: C36H44N2O7
• Molecular Weight: 616.75 g/mol
• Exact Mass: 616.31
• IUPAC Name: [1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
• SMILES: COCC1CCCN1CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3cccc(CNC(=O)C(C)OC(C)=O)c3)cc2)O1
• InChI: InChI=1S/C36H44N2O7/c1-24(43-25(2)40)35(41)37-20-27-6-4-7-31(18-27)28-13-15-30(16-14-28)36-44-33(21-38-17-5-8-32(38)23-42-3)19-34(45-36)29-11-9-26(22-39)10-12-29/h4,6-7,9-16,18,24,32-34,36,39H,5,8,17,19-23H2,1-3H3,(H,37,41)
• InChIKey: DPYHNGFCOIHLMK-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 106.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.75
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-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-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate (CID 3565366) is [1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-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-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-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-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate is COCC1CCCN1CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3cccc(CNC(=O)C(C)OC(C)=O)c3)cc2)O1.

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

The InChIKey is DPYHNGFCOIHLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O7/c1-24(43-25(2)40)35(41)37-20-27-6-4-7-31(18-27)28-13-15-30(16-14-28)36-44-33(21-38-17-5-8-32(38)23-42-3)19-34(45-36)29-11-9-26(22-39)10-12-29/h4,6-7,9-16,18,24,32-34,36,39H,5,8,17,19-23H2,1-3H3,(H,37,41).

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

[1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate has a molecular weight of 616.75 g/mol, XLogP of 5.07, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 3565366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).