[1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate

C37H42N2O6 — CID 4089592

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

[1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate (PubChem CID 4089592) has the molecular formula C37H42N2O6 and a molecular weight of 610.75 g/mol. Its IUPAC name is [1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
• PubChem CID: 4089592
• Molecular Formula: C37H42N2O6
• Molecular Weight: 610.75 g/mol
• Exact Mass: 610.30
• IUPAC Name: [1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
• SMILES: CC(=O)OC(C)C(=O)NCc1ccc(C2OC(CN(C)C(C)c3ccc4ccccc4c3)CC(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C37H42N2O6/c1-24(32-18-17-29-7-5-6-8-33(29)19-32)39(4)22-34-20-35(30-13-11-28(23-40)12-14-30)45-37(44-34)31-15-9-27(10-16-31)21-38-36(42)25(2)43-26(3)41/h5-19,24-25,34-35,37,40H,20-23H2,1-4H3,(H,38,42)
• InChIKey: QTYRXNXBHFYRQU-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.75
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate (CID 4089592) is [1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate.

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

The canonical SMILES for [1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate is CC(=O)OC(C)C(=O)NCc1ccc(C2OC(CN(C)C(C)c3ccc4ccccc4c3)CC(c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is QTYRXNXBHFYRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N2O6/c1-24(32-18-17-29-7-5-6-8-33(29)19-32)39(4)22-34-20-35(30-13-11-28(23-40)12-14-30)45-37(44-34)31-15-9-27(10-16-31)21-38-36(42)25(2)43-26(3)41/h5-19,24-25,34-35,37,40H,20-23H2,1-4H3,(H,38,42).

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

[1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate has a molecular weight of 610.75 g/mol, XLogP of 6.14, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 4089592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).