[1-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate

C31H40N2O8 — CID 4185988

About [1-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate

[1-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate (PubChem CID 4185988) has the molecular formula C31H40N2O8 and a molecular weight of 568.67 g/mol. Its IUPAC name is [1-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [1-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
• PubChem CID: 4185988
• Molecular Formula: C31H40N2O8
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.28
• IUPAC Name: [1-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
• SMILES: CC(=O)OC(C)C(=O)Nc1cccc(C2OC(CN3CCC4(CC3)OCCO4)C(C)C(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C31H40N2O8/c1-20-27(18-33-13-11-31(12-14-33)37-15-16-38-31)40-30(41-28(20)24-9-7-23(19-34)8-10-24)25-5-4-6-26(17-25)32-29(36)21(2)39-22(3)35/h4-10,17,20-21,27-28,30,34H,11-16,18-19H2,1-3H3,(H,32,36)
• InChIKey: LYDDUCLPXBIUBY-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 115.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?

The IUPAC name of [1-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate (CID 4185988) is [1-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate.

What is the SMILES notation for [1-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?

The canonical SMILES for [1-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate is CC(=O)OC(C)C(=O)Nc1cccc(C2OC(CN3CCC4(CC3)OCCO4)C(C)C(c3ccc(CO)cc3)O2)c1.

What is the InChIKey of [1-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?

The InChIKey is LYDDUCLPXBIUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O8/c1-20-27(18-33-13-11-31(12-14-33)37-15-16-38-31)40-30(41-28(20)24-9-7-23(19-34)8-10-24)25-5-4-6-26(17-25)32-29(36)21(2)39-22(3)35/h4-10,17,20-21,27-28,30,34H,11-16,18-19H2,1-3H3,(H,32,36).

What are the key properties of [1-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?

[1-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate has a molecular weight of 568.67 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 4185988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).