[1-[2-acetyloxy-3-[3-(4-methylpiperazin-1-yl)propoxy]-3-morpholin-4-ylpropoxy]-3-hydroxy-1-[methyl(propan-2-yl)amino]propan-2-yl] acetate

C26H50N4O8 — CID 69331191

IUPAC[1-[2-acetyloxy-3-[3-(4-methylpiperazin-1-yl)propoxy]-3-morpholin-4-ylpropoxy]-3-hydroxy-1-[methyl(propan-2-yl)amino]propan-2-yl] acetate
SMILESCC(=O)OC(COC(C(CO)OC(C)=O)N(C)C(C)C)C(OCCCN1CCN(C)CC1)N1CCOCC1
InChIInChI=1S/C26H50N4O8/c1-20(2)28(6)25(23(18-31)37-21(3)32)36-19-24(38-22(4)33)26(30-13-16-34-17-14-30)35-15-7-8-29-11-9-27(5)10-12-29/h20,23-26,31H,7-19H2,1-6H3
InChIKeyMRLDPOZKSDNIJD-UHFFFAOYSA-N
MW546.71 g/mol
LogP-0.16
Rot. Bonds16

About [1-[2-acetyloxy-3-[3-(4-methylpiperazin-1-yl)propoxy]-3-morpholin-4-ylpropoxy]-3-hydroxy-1-[methyl(propan-2-yl)amino]propan-2-yl] acetate

[1-[2-acetyloxy-3-[3-(4-methylpiperazin-1-yl)propoxy]-3-morpholin-4-ylpropoxy]-3-hydroxy-1-[methyl(propan-2-yl)amino]propan-2-yl] acetate (PubChem CID 69331191) has the molecular formula C26H50N4O8 and a molecular weight of 546.71 g/mol. Its IUPAC name is [1-[2-acetyloxy-3-[3-(4-methylpiperazin-1-yl)propoxy]-3-morpholin-4-ylpropoxy]-3-hydroxy-1-[methyl(propan-2-yl)amino]propan-2-yl] acetate.

Molecular Properties

Compound Name[1-[2-acetyloxy-3-[3-(4-methylpiperazin-1-yl)propoxy]-3-morpholin-4-ylpropoxy]-3-hydroxy-1-[methyl(propan-2-yl)amino]propan-2-yl] acetate
PubChem CID69331191
Molecular FormulaC26H50N4O8
Molecular Weight546.71 g/mol
Exact Mass546.36
IUPAC Name[1-[2-acetyloxy-3-[3-(4-methylpiperazin-1-yl)propoxy]-3-morpholin-4-ylpropoxy]-3-hydroxy-1-[methyl(propan-2-yl)amino]propan-2-yl] acetate
SMILESCC(=O)OC(COC(C(CO)OC(C)=O)N(C)C(C)C)C(OCCCN1CCN(C)CC1)N1CCOCC1
InChIInChI=1S/C26H50N4O8/c1-20(2)28(6)25(23(18-31)37-21(3)32)36-19-24(38-22(4)33)26(30-13-16-34-17-14-30)35-15-7-8-29-11-9-27(5)10-12-29/h20,23-26,31H,7-19H2,1-6H3
InChIKeyMRLDPOZKSDNIJD-UHFFFAOYSA-N
XLogP-0.16
TPSA113.48 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[2-acetyloxy-3-[3-(4-methylpiperazin-1-yl)propoxy]-3-morpholin-4-ylpropoxy]-3-hydroxy-1-[methyl(propan-2-yl)amino]propan-2-yl] acetate?
The IUPAC name of [1-[2-acetyloxy-3-[3-(4-methylpiperazin-1-yl)propoxy]-3-morpholin-4-ylpropoxy]-3-hydroxy-1-[methyl(propan-2-yl)amino]propan-2-yl] acetate (CID 69331191) is [1-[2-acetyloxy-3-[3-(4-methylpiperazin-1-yl)propoxy]-3-morpholin-4-ylpropoxy]-3-hydroxy-1-[methyl(propan-2-yl)amino]propan-2-yl] acetate.
What is the SMILES notation for [1-[2-acetyloxy-3-[3-(4-methylpiperazin-1-yl)propoxy]-3-morpholin-4-ylpropoxy]-3-hydroxy-1-[methyl(propan-2-yl)amino]propan-2-yl] acetate?
The canonical SMILES for [1-[2-acetyloxy-3-[3-(4-methylpiperazin-1-yl)propoxy]-3-morpholin-4-ylpropoxy]-3-hydroxy-1-[methyl(propan-2-yl)amino]propan-2-yl] acetate is CC(=O)OC(COC(C(CO)OC(C)=O)N(C)C(C)C)C(OCCCN1CCN(C)CC1)N1CCOCC1.
What is the InChIKey of [1-[2-acetyloxy-3-[3-(4-methylpiperazin-1-yl)propoxy]-3-morpholin-4-ylpropoxy]-3-hydroxy-1-[methyl(propan-2-yl)amino]propan-2-yl] acetate?
The InChIKey is MRLDPOZKSDNIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N4O8/c1-20(2)28(6)25(23(18-31)37-21(3)32)36-19-24(38-22(4)33)26(30-13-16-34-17-14-30)35-15-7-8-29-11-9-27(5)10-12-29/h20,23-26,31H,7-19H2,1-6H3.
What are the key properties of [1-[2-acetyloxy-3-[3-(4-methylpiperazin-1-yl)propoxy]-3-morpholin-4-ylpropoxy]-3-hydroxy-1-[methyl(propan-2-yl)amino]propan-2-yl] acetate?
[1-[2-acetyloxy-3-[3-(4-methylpiperazin-1-yl)propoxy]-3-morpholin-4-ylpropoxy]-3-hydroxy-1-[methyl(propan-2-yl)amino]propan-2-yl] acetate has a molecular weight of 546.71 g/mol, XLogP of -0.16, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-acetyloxy-3-[3-(4-methylpiperazin-1-yl)propoxy]-3-morpholin-4-ylpropoxy]-3-hydroxy-1-[methyl(propan-2-yl)amino]propan-2-yl] acetate is sourced from PubChem (CID 69331191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).