1-O-[2-(4-methylpiperazin-1-yl)acetyl] 4-O-octadecyl 2,3-dihydroxybutanedioate

C29H54N2O7 — CID 174476116

IUPAC1-O-[2-(4-methylpiperazin-1-yl)acetyl] 4-O-octadecyl 2,3-dihydroxybutanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(O)C(O)C(=O)OC(=O)CN1CCN(C)CC1
InChIInChI=1S/C29H54N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-37-28(35)26(33)27(34)29(36)38-25(32)24-31-21-19-30(2)20-22-31/h26-27,33-34H,3-24H2,1-2H3
InChIKeyYUVXPYQUYBZFDN-UHFFFAOYSA-N
MW542.76 g/mol
LogP3.83
Rot. Bonds22

About 1-O-[2-(4-methylpiperazin-1-yl)acetyl] 4-O-octadecyl 2,3-dihydroxybutanedioate

1-O-[2-(4-methylpiperazin-1-yl)acetyl] 4-O-octadecyl 2,3-dihydroxybutanedioate (PubChem CID 174476116) has the molecular formula C29H54N2O7 and a molecular weight of 542.76 g/mol. Its IUPAC name is 1-O-[2-(4-methylpiperazin-1-yl)acetyl] 4-O-octadecyl 2,3-dihydroxybutanedioate.

Molecular Properties

Compound Name1-O-[2-(4-methylpiperazin-1-yl)acetyl] 4-O-octadecyl 2,3-dihydroxybutanedioate
PubChem CID174476116
Molecular FormulaC29H54N2O7
Molecular Weight542.76 g/mol
Exact Mass542.39
IUPAC Name1-O-[2-(4-methylpiperazin-1-yl)acetyl] 4-O-octadecyl 2,3-dihydroxybutanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(O)C(O)C(=O)OC(=O)CN1CCN(C)CC1
InChIInChI=1S/C29H54N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-37-28(35)26(33)27(34)29(36)38-25(32)24-31-21-19-30(2)20-22-31/h26-27,33-34H,3-24H2,1-2H3
InChIKeyYUVXPYQUYBZFDN-UHFFFAOYSA-N
XLogP3.83
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.76
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-O-[2-(4-methylpiperazin-1-yl)acetyl] 4-O-octadecyl 2,3-dihydroxybutanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z)-octadec-9-enyl] 2-(4-methylpiperazin-1-yl)acetate
CID 10076460
didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962
dihexyl 2,3-dihydroxybutanedioate
CID 13021195
6-[4-[6-(2-hexyldecanoyloxy)hexyl]piperazin-1-yl]hexyl 2-hexyldecanoate
CID 175667480
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate
CID 90259776
3-(4-methylpiperazin-1-yl)propyl propanoate
CID 70867774
sodium 4-hexadecoxy-2,3-dihydroxy-4-oxobutanoate
CID 23679091
nonyl 2-methyl-8-[(7-methyl-8-nonoxy-8-oxooctyl)-[3-(4-methylpiperazin-1-yl)propyl]amino]octanoate
CID 171658698
3-[3-(2-hexyldecanoyloxy)propyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propyl 2-hexyldecanoate
CID 164814116
2-(4-methylpiperazin-1-yl)-1-(4-octadecoxyphenyl)ethanone
CID 170861782
decyl 3-[2-[bis(3-decoxy-2-hydroxy-3-oxopropyl)amino]ethyl-[2-[4-[2-[bis(3-decoxy-2-hydroxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]ethyl]amino]-2-hydroxypropanoate
CID 176741179
dodecyl 3-[(3-dodecoxy-3-oxopropyl)-(4-methylpiperazin-1-yl)amino]propanoate
CID 118924386

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(4-methylpiperazin-1-yl)acetyl] 4-O-octadecyl 2,3-dihydroxybutanedioate?
The IUPAC name of 1-O-[2-(4-methylpiperazin-1-yl)acetyl] 4-O-octadecyl 2,3-dihydroxybutanedioate (CID 174476116) is 1-O-[2-(4-methylpiperazin-1-yl)acetyl] 4-O-octadecyl 2,3-dihydroxybutanedioate.
What is the SMILES notation for 1-O-[2-(4-methylpiperazin-1-yl)acetyl] 4-O-octadecyl 2,3-dihydroxybutanedioate?
The canonical SMILES for 1-O-[2-(4-methylpiperazin-1-yl)acetyl] 4-O-octadecyl 2,3-dihydroxybutanedioate is CCCCCCCCCCCCCCCCCCOC(=O)C(O)C(O)C(=O)OC(=O)CN1CCN(C)CC1.
What is the InChIKey of 1-O-[2-(4-methylpiperazin-1-yl)acetyl] 4-O-octadecyl 2,3-dihydroxybutanedioate?
The InChIKey is YUVXPYQUYBZFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-37-28(35)26(33)27(34)29(36)38-25(32)24-31-21-19-30(2)20-22-31/h26-27,33-34H,3-24H2,1-2H3.
What are the key properties of 1-O-[2-(4-methylpiperazin-1-yl)acetyl] 4-O-octadecyl 2,3-dihydroxybutanedioate?
1-O-[2-(4-methylpiperazin-1-yl)acetyl] 4-O-octadecyl 2,3-dihydroxybutanedioate has a molecular weight of 542.76 g/mol, XLogP of 3.83, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(4-methylpiperazin-1-yl)acetyl] 4-O-octadecyl 2,3-dihydroxybutanedioate is sourced from PubChem (CID 174476116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).