[1-[[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate

C33H44N2O6 — CID 3441138

About [1-[[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate

[1-[[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate (PubChem CID 3441138) has the molecular formula C33H44N2O6 and a molecular weight of 564.72 g/mol. Its IUPAC name is [1-[[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [1-[[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
• PubChem CID: 3441138
• Molecular Formula: C33H44N2O6
• Molecular Weight: 564.72 g/mol
• Exact Mass: 564.32
• IUPAC Name: [1-[[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
• SMILES: C=CCN(CC1OC(c2ccc(CNC(=O)C(C)OC(C)=O)cc2)OC(c2ccc(CO)cc2)C1C)C1CCCC1
• InChI: InChI=1S/C33H44N2O6/c1-5-18-35(29-8-6-7-9-29)20-30-22(2)31(27-14-12-26(21-36)13-15-27)41-33(40-30)28-16-10-25(11-17-28)19-34-32(38)23(3)39-24(4)37/h5,10-17,22-23,29-31,33,36H,1,6-9,18-21H2,2-4H3,(H,34,38)
• InChIKey: AMDZPLVZKSHNRH-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.72
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?

The IUPAC name of [1-[[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate (CID 3441138) is [1-[[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate.

What is the SMILES notation for [1-[[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?

The canonical SMILES for [1-[[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate is C=CCN(CC1OC(c2ccc(CNC(=O)C(C)OC(C)=O)cc2)OC(c2ccc(CO)cc2)C1C)C1CCCC1.

What is the InChIKey of [1-[[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?

The InChIKey is AMDZPLVZKSHNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O6/c1-5-18-35(29-8-6-7-9-29)20-30-22(2)31(27-14-12-26(21-36)13-15-27)41-33(40-30)28-16-10-25(11-17-28)19-34-32(38)23(3)39-24(4)37/h5,10-17,22-23,29-31,33,36H,1,6-9,18-21H2,2-4H3,(H,34,38).

What are the key properties of [1-[[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?

[1-[[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate has a molecular weight of 564.72 g/mol, XLogP of 4.97, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 3441138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).