ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate

C36H45N3O6 — CID 5043802

About ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate

ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate (PubChem CID 5043802) has the molecular formula C36H45N3O6 and a molecular weight of 615.77 g/mol. Its IUPAC name is ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
• PubChem CID: 5043802
• Molecular Formula: C36H45N3O6
• Molecular Weight: 615.77 g/mol
• Exact Mass: 615.33
• IUPAC Name: ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
• SMILES: CCOC(=O)CNC(=O)NCc1cccc(-c2ccc(C3OC(CN4CCCCC4)C(C)C(c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C36H45N3O6/c1-3-43-33(41)22-38-36(42)37-21-27-8-7-9-31(20-27)28-14-16-30(17-15-28)35-44-32(23-39-18-5-4-6-19-39)25(2)34(45-35)29-12-10-26(24-40)11-13-29/h7-17,20,25,32,34-35,40H,3-6,18-19,21-24H2,1-2H3,(H2,37,38,42)
• InChIKey: PHMXABRQUOYRSA-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 109.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.77
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate?

The IUPAC name of ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate (CID 5043802) is ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate.

What is the SMILES notation for ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate?

The canonical SMILES for ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate is CCOC(=O)CNC(=O)NCc1cccc(-c2ccc(C3OC(CN4CCCCC4)C(C)C(c4ccc(CO)cc4)O3)cc2)c1.

What is the InChIKey of ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate?

The InChIKey is PHMXABRQUOYRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3O6/c1-3-43-33(41)22-38-36(42)37-21-27-8-7-9-31(20-27)28-14-16-30(17-15-28)35-44-32(23-39-18-5-4-6-19-39)25(2)34(45-35)29-12-10-26(24-40)11-13-29/h7-17,20,25,32,34-35,40H,3-6,18-19,21-24H2,1-2H3,(H2,37,38,42).

What are the key properties of ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate?

ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate has a molecular weight of 615.77 g/mol, XLogP of 5.49, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate is sourced from PubChem (CID 5043802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).